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

C14H15ClN4O2S2 — CID 4964166

IUPAC2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
SMILESCCSc1nnc(NC(=O)C(C)NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C14H15ClN4O2S2/c1-3-22-14-19-18-13(23-14)17-11(20)8(2)16-12(21)9-6-4-5-7-10(9)15/h4-8H,3H2,1-2H3,(H,16,21)(H,17,18,20)
InChIKeyJRQHAFDPQJUDCN-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.06
Rot. Bonds6

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

2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 4964166) has the molecular formula C14H15ClN4O2S2 and a molecular weight of 370.89 g/mol. Its IUPAC name is 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
PubChem CID4964166
Molecular FormulaC14H15ClN4O2S2
Molecular Weight370.89 g/mol
Exact Mass370.03
IUPAC Name2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
SMILESCCSc1nnc(NC(=O)C(C)NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C14H15ClN4O2S2/c1-3-22-14-19-18-13(23-14)17-11(20)8(2)16-12(21)9-6-4-5-7-10(9)15/h4-8H,3H2,1-2H3,(H,16,21)(H,17,18,20)
InChIKeyJRQHAFDPQJUDCN-UHFFFAOYSA-N
XLogP3.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2701521
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
2-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4052951
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100504993
2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148569
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7858558
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 17423121

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide (CID 4964166) is 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide is CCSc1nnc(NC(=O)C(C)NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is JRQHAFDPQJUDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S2/c1-3-22-14-19-18-13(23-14)17-11(20)8(2)16-12(21)9-6-4-5-7-10(9)15/h4-8H,3H2,1-2H3,(H,16,21)(H,17,18,20).
What are the key properties of 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide?
2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 370.89 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 4964166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).