2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C14H13ClN4O2S2 — CID 1462701

IUPAC2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1
InChIInChI=1S/C14H13ClN4O2S2/c15-10-4-2-1-3-9(10)12(21)17-13-18-19-14(23-13)22-7-11(20)16-8-5-6-8/h1-4,8H,5-7H2,(H,16,20)(H,17,18,21)
InChIKeyLBQUDZOYACZYJV-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.81
Rot. Bonds6

About 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1462701) has the molecular formula C14H13ClN4O2S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1462701
Molecular FormulaC14H13ClN4O2S2
Molecular Weight368.87 g/mol
Exact Mass368.02
IUPAC Name2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1
InChIInChI=1S/C14H13ClN4O2S2/c15-10-4-2-1-3-9(10)12(21)17-13-18-19-14(23-13)22-7-11(20)16-8-5-6-8/h1-4,8H,5-7H2,(H,16,20)(H,17,18,21)
InChIKeyLBQUDZOYACZYJV-UHFFFAOYSA-N
XLogP2.81
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.81
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-(cyclopropylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 2296044
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
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1462701) is 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1.
What is the InChIKey of 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LBQUDZOYACZYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S2/c15-10-4-2-1-3-9(10)12(21)17-13-18-19-14(23-13)22-7-11(20)16-8-5-6-8/h1-4,8H,5-7H2,(H,16,20)(H,17,18,21).
What are the key properties of 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 368.87 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1462701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).