N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol

C57H75N11O5S3 — CID 144846099

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1.CC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(-c4cn[nH]c4)s3)[nH]c2c1.CC(C)O
InChIInChI=1S/C33H43N5O3S2.C21H24N6OS.C3H8O/c1-21-16-26(17-28(22(21)2)31(41)38-14-12-37(13-15-38)24(4)39)20-42-29-19-35-32(43-29)36-30(40)27-10-8-25(9-11-27)18-34-23(3)33(5,6)7;1-21(2,3)12-22-9-13-4-5-15-16(8-13)26-20(25-15)27-19(28)18-7-6-17(29-18)14-10-23-24-11-14;1-3(2)4/h8-11,16-17,19,23,34H,12-15,18,20H2,1-7H3,(H,35,36,40);4-8,10-11,22H,9,12H2,1-3H3,(H,23,24)(H2,25,26,27,28);3-4H,1-2H3
InChIKeyHIHHPKYMSFQFAH-UHFFFAOYSA-N
MW1090.50 g/mol
LogP10.92
Rot. Bonds15

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol (PubChem CID 144846099) has the molecular formula C57H75N11O5S3 and a molecular weight of 1090.50 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol
PubChem CID144846099
Molecular FormulaC57H75N11O5S3
Molecular Weight1090.50 g/mol
Exact Mass1089.51
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1.CC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(-c4cn[nH]c4)s3)[nH]c2c1.CC(C)O
InChIInChI=1S/C33H43N5O3S2.C21H24N6OS.C3H8O/c1-21-16-26(17-28(22(21)2)31(41)38-14-12-37(13-15-38)24(4)39)20-42-29-19-35-32(43-29)36-30(40)27-10-8-25(9-11-27)18-34-23(3)33(5,6)7;1-21(2,3)12-22-9-13-4-5-15-16(8-13)26-20(25-15)27-19(28)18-7-6-17(29-18)14-10-23-24-11-14;1-3(2)4/h8-11,16-17,19,23,34H,12-15,18,20H2,1-7H3,(H,35,36,40);4-8,10-11,22H,9,12H2,1-3H3,(H,23,24)(H2,25,26,27,28);3-4H,1-2H3
InChIKeyHIHHPKYMSFQFAH-UHFFFAOYSA-N
XLogP10.92
TPSA213.36 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.50
LogP ≤ 510.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol (CID 144846099) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1.CC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(-c4cn[nH]c4)s3)[nH]c2c1.CC(C)O.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol?
The InChIKey is HIHHPKYMSFQFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3S2.C21H24N6OS.C3H8O/c1-21-16-26(17-28(22(21)2)31(41)38-14-12-37(13-15-38)24(4)39)20-42-29-19-35-32(43-29)36-30(40)27-10-8-25(9-11-27)18-34-23(3)33(5,6)7;1-21(2,3)12-22-9-13-4-5-15-16(8-13)26-20(25-15)27-19(28)18-7-6-17(29-18)14-10-23-24-11-14;1-3(2)4/h8-11,16-17,19,23,34H,12-15,18,20H2,1-7H3,(H,35,36,40);4-8,10-11,22H,9,12H2,1-3H3,(H,23,24)(H2,25,26,27,28);3-4H,1-2H3.
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol has a molecular weight of 1090.50 g/mol, XLogP of 10.92, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;N-[6-[(2,2-dimethylpropylamino)methyl]-1H-benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide;propan-2-ol is sourced from PubChem (CID 144846099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).