2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide

C16H19ClN4O3S3 — CID 2174228

IUPAC2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1
InChIInChI=1S/C16H19ClN4O3S3/c1-2-25-16-20-19-15(26-16)18-14(22)12-10-11(6-7-13(12)17)27(23,24)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9H2,1H3,(H,18,19,22)
InChIKeyBMCCWWPVGSDIEO-UHFFFAOYSA-N
MW447.01 g/mol
LogP3.73
Rot. Bonds6

About 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 2174228) has the molecular formula C16H19ClN4O3S3 and a molecular weight of 447.01 g/mol. Its IUPAC name is 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
PubChem CID2174228
Molecular FormulaC16H19ClN4O3S3
Molecular Weight447.01 g/mol
Exact Mass446.03
IUPAC Name2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1
InChIInChI=1S/C16H19ClN4O3S3/c1-2-25-16-20-19-15(26-16)18-14(22)12-10-11(6-7-13(12)17)27(23,24)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9H2,1H3,(H,18,19,22)
InChIKeyBMCCWWPVGSDIEO-UHFFFAOYSA-N
XLogP3.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide 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-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
CID 2484826
5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100677926
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5009246
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2203626
2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100652350
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
2-chloro-N-(4-methyl-1,2,4-triazol-3-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 75523542
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24611843
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2663266
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 8762849
N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44956758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide (CID 2174228) is 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide is CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1.
What is the InChIKey of 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is BMCCWWPVGSDIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S3/c1-2-25-16-20-19-15(26-16)18-14(22)12-10-11(6-7-13(12)17)27(23,24)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9H2,1H3,(H,18,19,22).
What are the key properties of 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 447.01 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2174228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).