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

C16H20N4O3S2 — CID 7190957

IUPACN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1
InChIInChI=1S/C16H20N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,21)(H,18,19,22)
InChIKeyWQSXMPNGCGDLIY-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.06
Rot. Bonds7

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

N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide (PubChem CID 7190957) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
PubChem CID7190957
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1
InChIInChI=1S/C16H20N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,21)(H,18,19,22)
InChIKeyWQSXMPNGCGDLIY-UHFFFAOYSA-N
XLogP3.06
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.06
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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide (CID 7190957) is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide is O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1.
What is the InChIKey of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is WQSXMPNGCGDLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 380.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 7190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).