1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine

C90H88BrN13O7S2 — CID 159623124

IUPAC1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine
SMILESC.Nc1cscc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cscc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C31H27N5OS.C27H25N3O3.C15H11BrO2.C12H15N3O.C4H6N2S.CH4/c37-31-34-25-8-4-5-9-28(25)36(31)24-14-16-35(17-15-24)18-21-10-12-23(13-11-21)30-29(22-6-2-1-3-7-22)32-26-19-38-20-27(26)33-30;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;5-3-1-7-2-4(3)6;/h1-13,19-20,24H,14-18H2,(H,34,37);1-13,22H,14-18H2,(H,28,33);1-9H,10H2;1-4,9,13H,5-8H2,(H,14,16);1-2H,5-6H2;1H4
InChIKeyMODKVNTUHPYWLC-UHFFFAOYSA-N
MW1607.82 g/mol
LogP17.19
Rot. Bonds16

About 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine

1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine (PubChem CID 159623124) has the molecular formula C90H88BrN13O7S2 and a molecular weight of 1607.82 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine
PubChem CID159623124
Molecular FormulaC90H88BrN13O7S2
Molecular Weight1607.82 g/mol
Exact Mass1605.56
IUPAC Name1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine
SMILESC.Nc1cscc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cscc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C31H27N5OS.C27H25N3O3.C15H11BrO2.C12H15N3O.C4H6N2S.CH4/c37-31-34-25-8-4-5-9-28(25)36(31)24-14-16-35(17-15-24)18-21-10-12-23(13-11-21)30-29(22-6-2-1-3-7-22)32-26-19-38-20-27(26)33-30;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;5-3-1-7-2-4(3)6;/h1-13,19-20,24H,14-18H2,(H,34,37);1-13,22H,14-18H2,(H,28,33);1-9H,10H2;1-4,9,13H,5-8H2,(H,14,16);1-2H,5-6H2;1H4
InChIKeyMODKVNTUHPYWLC-UHFFFAOYSA-N
XLogP17.19
TPSA277.98 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.82
LogP ≤ 517.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine with MolForge

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Related Compounds

benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
CID 161478805

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine (CID 159623124) is 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine is C.Nc1cscc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cscc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine?
The InChIKey is MODKVNTUHPYWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5OS.C27H25N3O3.C15H11BrO2.C12H15N3O.C4H6N2S.CH4/c37-31-34-25-8-4-5-9-28(25)36(31)24-14-16-35(17-15-24)18-21-10-12-23(13-11-21)30-29(22-6-2-1-3-7-22)32-26-19-38-20-27(26)33-30;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;5-3-1-7-2-4(3)6;/h1-13,19-20,24H,14-18H2,(H,34,37);1-13,22H,14-18H2,(H,28,33);1-9H,10H2;1-4,9,13H,5-8H2,(H,14,16);1-2H,5-6H2;1H4.
What are the key properties of 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine?
1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine has a molecular weight of 1607.82 g/mol, XLogP of 17.19, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;thiophene-3,4-diamine is sourced from PubChem (CID 159623124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).