(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone

C24H25N3O2S — CID 48504601

IUPAC(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
SMILESCc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(c3nccs3)CC2)cc1C
InChIInChI=1S/C24H25N3O2S/c1-17-8-9-19(16-18(17)2)22(28)20-6-3-4-7-21(20)23(29)26-11-5-12-27(14-13-26)24-25-10-15-30-24/h3-4,6-10,15-16H,5,11-14H2,1-2H3
InChIKeyQKYFLKZYJWGVNL-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.34
Rot. Bonds4

About (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone

(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone (PubChem CID 48504601) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
PubChem CID48504601
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
SMILESCc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(c3nccs3)CC2)cc1C
InChIInChI=1S/C24H25N3O2S/c1-17-8-9-19(16-18(17)2)22(28)20-6-3-4-7-21(20)23(29)26-11-5-12-27(14-13-26)24-25-10-15-30-24/h3-4,6-10,15-16H,5,11-14H2,1-2H3
InChIKeyQKYFLKZYJWGVNL-UHFFFAOYSA-N
XLogP4.34
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]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

(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 138386120
1-[2-(3,4-dimethylbenzoyl)benzoyl]piperidine-4-carboxylic acid
CID 75428699
(1-methylindol-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 71880141
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78900980
3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68528116
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266
(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56820106
[2-(dimethylamino)-3-pyridinyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56817493
1-[2-(3,4-dimethylbenzoyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250951

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone (CID 48504601) is (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone is Cc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(c3nccs3)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone?
The InChIKey is QKYFLKZYJWGVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-8-9-19(16-18(17)2)22(28)20-6-3-4-7-21(20)23(29)26-11-5-12-27(14-13-26)24-25-10-15-30-24/h3-4,6-10,15-16H,5,11-14H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone?
(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone has a molecular weight of 419.55 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone is sourced from PubChem (CID 48504601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).