N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C15H16N4O2S2 — CID 3251288

IUPACN-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C15H16N4O2S2/c1-9-2-6-11(7-3-9)16-12(20)8-22-15-19-18-14(23-15)17-13(21)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyHCJMTCUGJWCYQB-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.93
Rot. Bonds6

About N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 3251288) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID3251288
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC NameN-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C15H16N4O2S2/c1-9-2-6-11(7-3-9)16-12(20)8-22-15-19-18-14(23-15)17-13(21)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyHCJMTCUGJWCYQB-UHFFFAOYSA-N
XLogP2.93
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.93
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'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 944946
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
N-(5-((2-((3,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 4345257
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 4879084
N-(4-ethylphenyl)-N'-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 941605
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-methylphenyl)butanediamide
CID 1402158
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577
Cyclopropanecarboxylic acid {5-[(3,4-dimethyl-phenylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1470600
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 2080898
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2438178
5-ethylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2468617

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 3251288) is N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is HCJMTCUGJWCYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-9-2-6-11(7-3-9)16-12(20)8-22-15-19-18-14(23-15)17-13(21)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 348.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3251288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).