(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

C16H19N5O3 — CID 125176987

IUPAC(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESCc1ccc2[nH]c(CNC(=O)[C@@H]3CCC(=O)NC(=O)N3)nc2c1C
InChIInChI=1S/C16H19N5O3/c1-8-3-4-10-14(9(8)2)20-12(18-10)7-17-15(23)11-5-6-13(22)21-16(24)19-11/h3-4,11H,5-7H2,1-2H3,(H,17,23)(H,18,20)(H2,19,21,22,24)/t11-/m0/s1
InChIKeyPOWHFQARYLKYOK-NSHDSACASA-N
MW329.36 g/mol
LogP0.78
Rot. Bonds3

About (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (PubChem CID 125176987) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
PubChem CID125176987
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESCc1ccc2[nH]c(CNC(=O)[C@@H]3CCC(=O)NC(=O)N3)nc2c1C
InChIInChI=1S/C16H19N5O3/c1-8-3-4-10-14(9(8)2)20-12(18-10)7-17-15(23)11-5-6-13(22)21-16(24)19-11/h3-4,11H,5-7H2,1-2H3,(H,17,23)(H,18,20)(H2,19,21,22,24)/t11-/m0/s1
InChIKeyPOWHFQARYLKYOK-NSHDSACASA-N
XLogP0.78
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97132022
N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(oxolan-3-yl)acetamide
CID 122572647
(4R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 125170845
N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56911145
1-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-methylmethanamine
CID 84618784
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 118776600
(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 125168819
2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
CID 74240906
(3R)-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-methylpiperazine-1-carboxamide
CID 122571426
(4S)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156753
(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156754
3-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125438875

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The IUPAC name of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (CID 125176987) is (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is Cc1ccc2[nH]c(CNC(=O)[C@@H]3CCC(=O)NC(=O)N3)nc2c1C.
What is the InChIKey of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The InChIKey is POWHFQARYLKYOK-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O3/c1-8-3-4-10-14(9(8)2)20-12(18-10)7-17-15(23)11-5-6-13(22)21-16(24)19-11/h3-4,11H,5-7H2,1-2H3,(H,17,23)(H,18,20)(H2,19,21,22,24)/t11-/m0/s1.
What are the key properties of (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 125176987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).