(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone

C24H27N3O2S — CID 18157563

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(OCc2nc(C(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C24H27N3O2S/c1-19-8-10-21(11-9-19)29-17-23-25-22(18-30-23)24(28)27-13-5-12-26(14-15-27)16-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17H2,1H3
InChIKeyKSQCIYYBHUQSCP-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.38
Rot. Bonds6

About (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 18157563) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
PubChem CID18157563
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(OCc2nc(C(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C24H27N3O2S/c1-19-8-10-21(11-9-19)29-17-23-25-22(18-30-23)24(28)27-13-5-12-26(14-15-27)16-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17H2,1H3
InChIKeyKSQCIYYBHUQSCP-UHFFFAOYSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-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

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
[4-[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115159
(4-methoxypiperidin-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 56810579
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
(4-benzylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9041632
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24672462
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572485
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone (CID 18157563) is (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone is Cc1ccc(OCc2nc(C(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is KSQCIYYBHUQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-19-8-10-21(11-9-19)29-17-23-25-22(18-30-23)24(28)27-13-5-12-26(14-15-27)16-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12-17H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 421.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 18157563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).