1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C28H30N6OS — CID 112842469

IUPAC1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(CN2CCCN(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30N6OS/c1-22-8-10-23(11-9-22)20-32-16-5-17-33(19-18-32)26(35)21-36-28-31-30-27(24-12-14-29-15-13-24)34(28)25-6-3-2-4-7-25/h2-4,6-15H,5,16-21H2,1H3
InChIKeyRHVHMWKSQASTDW-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.46
Rot. Bonds7

About 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 112842469) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID112842469
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(CN2CCCN(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30N6OS/c1-22-8-10-23(11-9-22)20-32-16-5-17-33(19-18-32)26(35)21-36-28-31-30-27(24-12-14-29-15-13-24)34(28)25-6-3-2-4-7-25/h2-4,6-15H,5,16-21H2,1H3
InChIKeyRHVHMWKSQASTDW-UHFFFAOYSA-N
XLogP4.46
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742470
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 17459323
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3473558
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 112842469) is 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(CN2CCCN(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RHVHMWKSQASTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-22-8-10-23(11-9-22)20-32-16-5-17-33(19-18-32)26(35)21-36-28-31-30-27(24-12-14-29-15-13-24)34(28)25-6-3-2-4-7-25/h2-4,6-15H,5,16-21H2,1H3.
What are the key properties of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 498.66 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 112842469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).