(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone

C24H25N3O2S2 — CID 38463492

IUPAC(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3SCc3cscn3)CC2)c1
InChIInChI=1S/C24H25N3O2S2/c1-18-6-4-7-19(14-18)23(28)26-10-5-11-27(13-12-26)24(29)21-8-2-3-9-22(21)31-16-20-15-30-17-25-20/h2-4,6-9,14-15,17H,5,10-13,16H2,1H3
InChIKeyODSHHRYTOUDQEH-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.73
Rot. Bonds5

About (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 38463492) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID38463492
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC Name(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3SCc3cscn3)CC2)c1
InChIInChI=1S/C24H25N3O2S2/c1-18-6-4-7-19(14-18)23(28)26-10-5-11-27(13-12-26)24(29)21-8-2-3-9-22(21)31-16-20-15-30-17-25-20/h2-4,6-9,14-15,17H,5,10-13,16H2,1H3
InChIKeyODSHHRYTOUDQEH-UHFFFAOYSA-N
XLogP4.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclopentylpiperazin-1-yl)-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 134020884
[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 119492611
N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 30767973
azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808039
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 36637274
(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone
CID 95621591

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone (CID 38463492) is (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3SCc3cscn3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ODSHHRYTOUDQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-18-6-4-7-19(14-18)23(28)26-10-5-11-27(13-12-26)24(29)21-8-2-3-9-22(21)31-16-20-15-30-17-25-20/h2-4,6-9,14-15,17H,5,10-13,16H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 451.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38463492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).