N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide

C19H25ClN6O2 — CID 138807567

IUPACN-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(C(=O)CCCn3cncn3)CC2)cc1Cl
InChIInChI=1S/C19H25ClN6O2/c1-15-5-6-16(12-17(15)20)23-19(28)25-8-3-7-24(10-11-25)18(27)4-2-9-26-14-21-13-22-26/h5-6,12-14H,2-4,7-11H2,1H3,(H,23,28)
InChIKeyKKIUPRFPPFATQU-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.79
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 138807567) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
PubChem CID138807567
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(C(=O)CCCn3cncn3)CC2)cc1Cl
InChIInChI=1S/C19H25ClN6O2/c1-15-5-6-16(12-17(15)20)23-19(28)25-8-3-7-24(10-11-25)18(27)4-2-9-26-14-21-13-22-26/h5-6,12-14H,2-4,7-11H2,1H3,(H,23,28)
InChIKeyKKIUPRFPPFATQU-UHFFFAOYSA-N
XLogP2.79
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 75455006
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155991801
N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
CID 55969461
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 47048144
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide (CID 138807567) is N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(C(=O)CCCn3cncn3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is KKIUPRFPPFATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-15-5-6-16(12-17(15)20)23-19(28)25-8-3-7-24(10-11-25)18(27)4-2-9-26-14-21-13-22-26/h5-6,12-14H,2-4,7-11H2,1H3,(H,23,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138807567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).