4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one

C35H36ClN5O4S — CID 22632722

IUPAC4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCN1CCN=C1C(=O)c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)N4CCSCC4)cc32)cc1
InChIInChI=1S/C35H36ClN5O4S/c1-38-15-14-37-34(38)33(44)26-6-3-25(4-7-26)21-41-30-20-24(5-13-31(42)39-16-18-46-19-17-39)2-8-28(30)22-40(23-32(41)43)35(45)27-9-11-29(36)12-10-27/h2-4,6-12,20H,5,13-19,21-23H2,1H3
InChIKeyHDBANQXRWMZZJI-UHFFFAOYSA-N
MW658.22 g/mol
LogP4.56
Rot. Bonds8

About 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one

4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632722) has the molecular formula C35H36ClN5O4S and a molecular weight of 658.22 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632722
Molecular FormulaC35H36ClN5O4S
Molecular Weight658.22 g/mol
Exact Mass657.22
IUPAC Name4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCN1CCN=C1C(=O)c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)N4CCSCC4)cc32)cc1
InChIInChI=1S/C35H36ClN5O4S/c1-38-15-14-37-34(38)33(44)26-6-3-25(4-7-26)21-41-30-20-24(5-13-31(42)39-16-18-46-19-17-39)2-8-28(30)22-40(23-32(41)43)35(45)27-9-11-29(36)12-10-27/h2-4,6-12,20H,5,13-19,21-23H2,1H3
InChIKeyHDBANQXRWMZZJI-UHFFFAOYSA-N
XLogP4.56
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 142131458
4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632368
3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid
CID 59103910
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 22632632
4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632524
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
CID 22632344
4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632594
3-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]propan-1-one
CID 108536950
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;4-(4-chlorobenzoyl)-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoic acid;ethyl 3-[4-(4-chlorobenzoyl)-2-oxo-1-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-8-yl]propanoate;methane;tetrakis(2,2,2-trifluoroacetic acid)
CID 160991989
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632603

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632722) is 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one is CN1CCN=C1C(=O)c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccc(CCC(=O)N4CCSCC4)cc32)cc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HDBANQXRWMZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O4S/c1-38-15-14-37-34(38)33(44)26-6-3-25(4-7-26)21-41-30-20-24(5-13-31(42)39-16-18-46-19-17-39)2-8-28(30)22-40(23-32(41)43)35(45)27-9-11-29(36)12-10-27/h2-4,6-12,20H,5,13-19,21-23H2,1H3.
What are the key properties of 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 658.22 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[[4-(1-methyl-4,5-dihydroimidazole-2-carbonyl)phenyl]methyl]-8-(3-oxo-3-thiomorpholin-4-ylpropyl)-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).