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

C16H18N4O3S2 — CID 1470621

IUPACN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-23-12-7-5-11(6-8-12)17-13(21)9-24-16-20-19-15(25-16)18-14(22)10-3-2-4-10/h5-8,10H,2-4,9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyYCPDNROWRLXWEU-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.02
Rot. Bonds7

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

N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 1470621) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID1470621
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC NameN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-23-12-7-5-11(6-8-12)17-13(21)9-24-16-20-19-15(25-16)18-14(22)10-3-2-4-10/h5-8,10H,2-4,9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyYCPDNROWRLXWEU-UHFFFAOYSA-N
XLogP3.02
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4S)-4-amino-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)pentanamide
CID 24901641
N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4812120
1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methoxyphenyl)acetamide
CID 698766
Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
1-(4-Methoxyphenyl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 659530
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-methoxyphenyl)butanediamide
CID 1402367
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 1470621) is N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is YCPDNROWRLXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-23-12-7-5-11(6-8-12)17-13(21)9-24-16-20-19-15(25-16)18-14(22)10-3-2-4-10/h5-8,10H,2-4,9H2,1H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 1470621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).