(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

C23H23N3O2S — CID 55564448

IUPAC(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H23N3O2S/c1-17-7-5-10-19(15-17)22(27)25-11-6-12-26(14-13-25)23(28)20-16-29-21(24-20)18-8-3-2-4-9-18/h2-5,7-10,15-16H,6,11-14H2,1H3
InChIKeyXLDGGKGBKOOHKV-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.11
Rot. Bonds3

About (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55564448) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID55564448
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H23N3O2S/c1-17-7-5-10-19(15-17)22(27)25-11-6-12-26(14-13-25)23(28)20-16-29-21(24-20)18-8-3-2-4-9-18/h2-5,7-10,15-16H,6,11-14H2,1H3
InChIKeyXLDGGKGBKOOHKV-UHFFFAOYSA-N
XLogP4.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 27049058
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
(3-methoxyphenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 38047053
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
2-[4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255758
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55573968
tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 55564448) is (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3csc(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XLDGGKGBKOOHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-17-7-5-10-19(15-17)22(27)25-11-6-12-26(14-13-25)23(28)20-16-29-21(24-20)18-8-3-2-4-9-18/h2-5,7-10,15-16H,6,11-14H2,1H3.
What are the key properties of (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 405.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55564448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).