1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one

C102H109N19O6S — CID 158389783

IUPAC1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
SMILESCCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(C)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(C3CC3)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(c3ccccc3)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C29H29N5O.C26H29N5O.C24H27N5O.C23H24N4O3S/c1-2-21-18-28(35)34(25-12-13-26-27(19-25)31-20-30-26)29(21)22-8-10-24(11-9-22)33-16-14-32(15-17-33)23-6-4-3-5-7-23;1-2-18-15-25(32)31(22-9-10-23-24(16-22)28-17-27-23)26(18)19-3-5-20(6-4-19)29-11-13-30(14-12-29)21-7-8-21;1-3-17-14-23(30)29(20-8-9-21-22(15-20)26-16-25-21)24(17)18-4-6-19(7-5-18)28-12-10-27(2)11-13-28;1-2-16-13-22(28)27(19-7-8-20-21(14-19)25-15-24-20)23(16)17-3-5-18(6-4-17)26-9-11-31(29,30)12-10-26/h3-13,18-20,29H,2,14-17H2,1H3,(H,30,31);3-6,9-10,15-17,21,26H,2,7-8,11-14H2,1H3,(H,27,28);4-9,14-16,24H,3,10-13H2,1-2H3,(H,25,26);3-8,13-15,23H,2,9-12H2,1H3,(H,24,25)
InChIKeyGWUSTMBSXXHEJL-UHFFFAOYSA-N
MW1729.19 g/mol
LogP16.55
Rot. Bonds18

About 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one

1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 158389783) has the molecular formula C102H109N19O6S and a molecular weight of 1729.19 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
PubChem CID158389783
Molecular FormulaC102H109N19O6S
Molecular Weight1729.19 g/mol
Exact Mass1727.85
IUPAC Name1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
SMILESCCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(C)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(C3CC3)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(c3ccccc3)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C29H29N5O.C26H29N5O.C24H27N5O.C23H24N4O3S/c1-2-21-18-28(35)34(25-12-13-26-27(19-25)31-20-30-26)29(21)22-8-10-24(11-9-22)33-16-14-32(15-17-33)23-6-4-3-5-7-23;1-2-18-15-25(32)31(22-9-10-23-24(16-22)28-17-27-23)26(18)19-3-5-20(6-4-19)29-11-13-30(14-12-29)21-7-8-21;1-3-17-14-23(30)29(20-8-9-21-22(15-20)26-16-25-21)24(17)18-4-6-19(7-5-18)28-12-10-27(2)11-13-28;1-2-16-13-22(28)27(19-7-8-20-21(14-19)25-15-24-20)23(16)17-3-5-18(6-4-17)26-9-11-31(29,30)12-10-26/h3-13,18-20,29H,2,14-17H2,1H3,(H,30,31);3-6,9-10,15-17,21,26H,2,7-8,11-14H2,1H3,(H,27,28);4-9,14-16,24H,3,10-13H2,1-2H3,(H,25,26);3-8,13-15,23H,2,9-12H2,1H3,(H,24,25)
InChIKeyGWUSTMBSXXHEJL-UHFFFAOYSA-N
XLogP16.55
TPSA252.78 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.19
LogP ≤ 516.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one with MolForge

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Related Compounds

N-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-3-[4-[3-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-3-oxopropyl]piperazin-1-yl]propanamide
CID 156018819
N-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-2-[4-[2-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 156009991
1-(3H-benzimidazol-5-yl)-3-(4,4-difluoropiperidin-1-yl)-2-(4-morpholin-4-ylphenyl)-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-(4-methylpiperazin-1-yl)-2-(4-morpholin-4-ylphenyl)-2H-pyrrol-5-one
CID 157091188
1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one
CID 158109210
1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one
CID 68270821
3-(3H-benzimidazol-5-yl)-5-ethyl-2-phenyl-1,3-thiazolidin-4-one;3-(3H-benzimidazol-5-yl)-2-[(E)-1-methylsulfanylprop-1-en-2-yl]-1,3-thiazolidin-4-one;ethane
CID 144151174
3-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one;3-[6-[(3R)-3-methylpiperidin-1-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one;4-[[(1S)-2-methyl-1-pyrimidin-2-ylpropyl]amino]-3-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one;3-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one;sulfane
CID 157610422
N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]acetamide;N-[3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynyl]methanesulfonamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen
CID 160979830
1-(3H-benzimidazol-5-yl)-3-(dimethylamino)-2-(4-morpholin-4-ylphenyl)-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-(4-morpholin-4-ylphenyl)-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-morpholin-4-yl-2-(4-morpholin-4-ylphenyl)-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-(4-morpholin-4-ylphenyl)-3-piperazin-1-yl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-(4-morpholin-4-ylphenyl)-3-piperidin-1-yl-2H-pyrrol-5-one
CID 162005738

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one (CID 158389783) is 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one is CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(C)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(C3CC3)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCN(c3ccccc3)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is GWUSTMBSXXHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O.C26H29N5O.C24H27N5O.C23H24N4O3S/c1-2-21-18-28(35)34(25-12-13-26-27(19-25)31-20-30-26)29(21)22-8-10-24(11-9-22)33-16-14-32(15-17-33)23-6-4-3-5-7-23;1-2-18-15-25(32)31(22-9-10-23-24(16-22)28-17-27-23)26(18)19-3-5-20(6-4-19)29-11-13-30(14-12-29)21-7-8-21;1-3-17-14-23(30)29(20-8-9-21-22(15-20)26-16-25-21)24(17)18-4-6-19(7-5-18)28-12-10-27(2)11-13-28;1-2-16-13-22(28)27(19-7-8-20-21(14-19)25-15-24-20)23(16)17-3-5-18(6-4-17)26-9-11-31(29,30)12-10-26/h3-13,18-20,29H,2,14-17H2,1H3,(H,30,31);3-6,9-10,15-17,21,26H,2,7-8,11-14H2,1H3,(H,27,28);4-9,14-16,24H,3,10-13H2,1-2H3,(H,25,26);3-8,13-15,23H,2,9-12H2,1H3,(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 1729.19 g/mol, XLogP of 16.55, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 158389783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).