N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide

C21H21ClN4O3S — CID 21024985

IUPACN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
SMILESCN1C(=O)C(NC(=O)CCCC(=O)NS)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN4O3S/c1-26-16-11-10-14(22)12-15(16)19(13-6-3-2-4-7-13)24-20(21(26)29)23-17(27)8-5-9-18(28)25-30/h2-4,6-7,10-12,20,30H,5,8-9H2,1H3,(H,23,27)(H,25,28)
InChIKeyVINZZGDUQORZRZ-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.73
Rot. Bonds6

About N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide (PubChem CID 21024985) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide.

Molecular Properties

Compound NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
PubChem CID21024985
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
SMILESCN1C(=O)C(NC(=O)CCCC(=O)NS)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN4O3S/c1-26-16-11-10-14(22)12-15(16)19(13-6-3-2-4-7-13)24-20(21(26)29)23-17(27)8-5-9-18(28)25-30/h2-4,6-7,10-12,20,30H,5,8-9H2,1H3,(H,23,27)(H,25,28)
InChIKeyVINZZGDUQORZRZ-UHFFFAOYSA-N
XLogP2.73
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
CID 54083697
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 10217053
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
CID 59714248
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
CID 18346715
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide?
The IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide (CID 21024985) is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide.
What is the SMILES notation for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide?
The canonical SMILES for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide is CN1C(=O)C(NC(=O)CCCC(=O)NS)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide?
The InChIKey is VINZZGDUQORZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-26-16-11-10-14(22)12-15(16)19(13-6-3-2-4-7-13)24-20(21(26)29)23-17(27)8-5-9-18(28)25-30/h2-4,6-7,10-12,20,30H,5,8-9H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide?
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide has a molecular weight of 444.94 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide is sourced from PubChem (CID 21024985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).