2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide

C14H15ClN4O2S2 — CID 4826972

IUPAC2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
SMILESCCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C14H15ClN4O2S2/c1-2-22-14-19-18-13(23-14)17-11(20)7-8-16-12(21)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyUODJJCDNCQSKHB-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.06
Rot. Bonds7

About 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide

2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide (PubChem CID 4826972) has the molecular formula C14H15ClN4O2S2 and a molecular weight of 370.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
PubChem CID4826972
Molecular FormulaC14H15ClN4O2S2
Molecular Weight370.89 g/mol
Exact Mass370.03
IUPAC Name2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
SMILESCCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C14H15ClN4O2S2/c1-2-22-14-19-18-13(23-14)17-11(20)7-8-16-12(21)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyUODJJCDNCQSKHB-UHFFFAOYSA-N
XLogP3.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 53.06
H-Bond Donors ≤ 52
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
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1462686
2-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl}benzamide
CID 2103737
2-chloro-N-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 2443348
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3154020
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
2-chloro-N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 2192320
2-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 2363161
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 5157299
2-chloro-N-[3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 9406669
4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
2-Chloro-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide (CID 4826972) is 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide is CCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is UODJJCDNCQSKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S2/c1-2-22-14-19-18-13(23-14)17-11(20)7-8-16-12(21)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,16,21)(H,17,18,20).
What are the key properties of 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide?
2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 370.89 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 4826972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).