2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

C17H19ClN2O3S3 — CID 1297782

IUPAC2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCCCC3)sc2Cl)cc1
InChIInChI=1S/C17H19ClN2O3S3/c1-12-5-7-13(8-6-12)26(22,23)16-15(18)25-17(19-16)24-11-14(21)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3
InChIKeyYBWQJFJNZWMFSC-UHFFFAOYSA-N
MW431.00 g/mol
LogP4.04
Rot. Bonds5

About 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1297782) has the molecular formula C17H19ClN2O3S3 and a molecular weight of 431.00 g/mol. Its IUPAC name is 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1297782
Molecular FormulaC17H19ClN2O3S3
Molecular Weight431.00 g/mol
Exact Mass430.02
IUPAC Name2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCCCC3)sc2Cl)cc1
InChIInChI=1S/C17H19ClN2O3S3/c1-12-5-7-13(8-6-12)26(22,23)16-15(18)25-17(19-16)24-11-14(21)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3
InChIKeyYBWQJFJNZWMFSC-UHFFFAOYSA-N
XLogP4.04
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 1297782) is 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is Cc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCCCC3)sc2Cl)cc1.
What is the InChIKey of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is YBWQJFJNZWMFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S3/c1-12-5-7-13(8-6-12)26(22,23)16-15(18)25-17(19-16)24-11-14(21)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 431.00 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1297782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).