2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C16H19ClN4O3S3 — CID 22517544

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C16H19ClN4O3S3/c1-11-6-8-21(9-7-11)27(23,24)16-20-19-15(26-16)18-14(22)10-25-13-4-2-12(17)3-5-13/h2-5,11H,6-10H2,1H3,(H,18,19,22)
InChIKeyBXJAZXLNVSAULD-UHFFFAOYSA-N
MW447.01 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 22517544) has the molecular formula C16H19ClN4O3S3 and a molecular weight of 447.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID22517544
Molecular FormulaC16H19ClN4O3S3
Molecular Weight447.01 g/mol
Exact Mass446.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C16H19ClN4O3S3/c1-11-6-8-21(9-7-11)27(23,24)16-20-19-15(26-16)18-14(22)10-25-13-4-2-12(17)3-5-13/h2-5,11H,6-10H2,1H3,(H,18,19,22)
InChIKeyBXJAZXLNVSAULD-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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'}

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Related Compounds

N-[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
CID 95875500
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
2-(4-fluorophenyl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 9492775
N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 106839517
2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
2-(4-chlorophenyl)sulfanyl-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1403072
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 17203972
2,4-dichloro-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100538861
N-[5-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]pentanamide
CID 46271929
4-chloro-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51606991
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 22517544) is 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC1CCN(S(=O)(=O)c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BXJAZXLNVSAULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S3/c1-11-6-8-21(9-7-11)27(23,24)16-20-19-15(26-16)18-14(22)10-25-13-4-2-12(17)3-5-13/h2-5,11H,6-10H2,1H3,(H,18,19,22).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 447.01 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 22517544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).