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

C16H18N4O3S2 — CID 1462693

IUPACN-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-23-12-6-2-10(3-7-12)8-17-13(21)9-24-16-20-19-15(25-16)18-14(22)11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyIKGIVXKEHQJWJI-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.30
Rot. Bonds8

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

N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 1462693) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID1462693
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC NameN-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-23-12-6-2-10(3-7-12)8-17-13(21)9-24-16-20-19-15(25-16)18-14(22)11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyIKGIVXKEHQJWJI-UHFFFAOYSA-N
XLogP2.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.30
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

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 24762116
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 2165971
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
CID 647977
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 1400789
N-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)isobutyramide
CID 7190939
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 7191064
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919
N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513382

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 1462693) is N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is COc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1.
What is the InChIKey of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is IKGIVXKEHQJWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-23-12-6-2-10(3-7-12)8-17-13(21)9-24-16-20-19-15(25-16)18-14(22)11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 1462693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).