N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C15H18N4O3S2 — CID 655995

IUPACN-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccco2)s1)NC1CCCCC1
InChIInChI=1S/C15H18N4O3S2/c20-12(16-10-5-2-1-3-6-10)9-23-15-19-18-14(24-15)17-13(21)11-7-4-8-22-11/h4,7-8,10H,1-3,5-6,9H2,(H,16,20)(H,17,18,21)
InChIKeyFIHMDSVQACSROL-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.92
Rot. Bonds6

About N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 655995) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID655995
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC NameN-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccco2)s1)NC1CCCCC1
InChIInChI=1S/C15H18N4O3S2/c20-12(16-10-5-2-1-3-6-10)9-23-15-19-18-14(24-15)17-13(21)11-7-4-8-22-11/h4,7-8,10H,1-3,5-6,9H2,(H,16,20)(H,17,18,21)
InChIKeyFIHMDSVQACSROL-UHFFFAOYSA-N
XLogP2.92
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 655995) is N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(CSc1nnc(NC(=O)c2ccco2)s1)NC1CCCCC1.
What is the InChIKey of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is FIHMDSVQACSROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c20-12(16-10-5-2-1-3-6-10)9-23-15-19-18-14(24-15)17-13(21)11-7-4-8-22-11/h4,7-8,10H,1-3,5-6,9H2,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 655995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).