[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone

C16H18N2O2S2 — CID 86992454

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCCSCC3)cs2)cc1
InChIInChI=1S/C16H18N2O2S2/c1-20-13-5-3-12(4-6-13)15-17-14(11-22-15)16(19)18-7-2-9-21-10-8-18/h3-6,11H,2,7-10H2,1H3
InChIKeyDPIYBUZUVFFTJK-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.40
Rot. Bonds3

About [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 86992454) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID86992454
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCCSCC3)cs2)cc1
InChIInChI=1S/C16H18N2O2S2/c1-20-13-5-3-12(4-6-13)15-17-14(11-22-15)16(19)18-7-2-9-21-10-8-18/h3-6,11H,2,7-10H2,1H3
InChIKeyDPIYBUZUVFFTJK-UHFFFAOYSA-N
XLogP3.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-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-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 26643733
[2-(2-fluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
CID 46068140
(3-hydroxypiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 110882016
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
[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
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 46067858
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119644862
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 46066040
N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 18163301
[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone (CID 86992454) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone is COc1ccc(-c2nc(C(=O)N3CCCSCC3)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is DPIYBUZUVFFTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-20-13-5-3-12(4-6-13)15-17-14(11-22-15)16(19)18-7-2-9-21-10-8-18/h3-6,11H,2,7-10H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 334.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 86992454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).