N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide

C15H16N6O3S2 — CID 46579420

About N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide

N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 46579420) has the molecular formula C15H16N6O3S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide
• PubChem CID: 46579420
• Molecular Formula: C15H16N6O3S2
• Molecular Weight: 392.47 g/mol
• Exact Mass: 392.07
• IUPAC Name: N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide
• SMILES: Cn1c(Cc2csc(NC(=O)CCNC(=O)c3ccco3)n2)n[nH]c1=S
• InChI: InChI=1S/C15H16N6O3S2/c1-21-11(19-20-15(21)25)7-9-8-26-14(17-9)18-12(22)4-5-16-13(23)10-3-2-6-24-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,23)(H,20,25)(H,17,18,22)
• InChIKey: RBQRRKVCGBFRCI-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 117.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.47
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide?

The IUPAC name of N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide (CID 46579420) is N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide is Cn1c(Cc2csc(NC(=O)CCNC(=O)c3ccco3)n2)n[nH]c1=S.

What is the InChIKey of N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide?

The InChIKey is RBQRRKVCGBFRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3S2/c1-21-11(19-20-15(21)25)7-9-8-26-14(17-9)18-12(22)4-5-16-13(23)10-3-2-6-24-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,23)(H,20,25)(H,17,18,22).

What are the key properties of N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide?

N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 392.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 46579420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).