3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H16Cl2N4O2S2 — CID 1326691

IUPAC3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N4O2S2/c17-11-5-4-10(8-12(11)18)14(24)19-15-20-21-16(26-15)25-9-13(23)22-6-2-1-3-7-22/h4-5,8H,1-3,6-7,9H2,(H,19,20,24)
InChIKeyJUADIISKPSSCNT-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.20
Rot. Bonds5

About 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1326691) has the molecular formula C16H16Cl2N4O2S2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1326691
Molecular FormulaC16H16Cl2N4O2S2
Molecular Weight431.37 g/mol
Exact Mass430.01
IUPAC Name3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N4O2S2/c17-11-5-4-10(8-12(11)18)14(24)19-15-20-21-16(26-15)25-9-13(23)22-6-2-1-3-7-22/h4-5,8H,1-3,6-7,9H2,(H,19,20,24)
InChIKeyJUADIISKPSSCNT-UHFFFAOYSA-N
XLogP4.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1095851
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475
N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 7946867
4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
3-chloro-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017581
N-(5-(3-chlorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 44454498
3-chloro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402776
2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 4826972
2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 4826879
1-(4-chlorobenzoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 16548022
2-Chloro-N-(5-cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1462701
2,6-Difluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470482

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1326691) is 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JUADIISKPSSCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2S2/c17-11-5-4-10(8-12(11)18)14(24)19-15-20-21-16(26-15)25-9-13(23)22-6-2-1-3-7-22/h4-5,8H,1-3,6-7,9H2,(H,19,20,24).
What are the key properties of 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 431.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1326691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).