N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C21H20N6O3S2 — CID 3237712

IUPACN-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C21H20N6O3S2/c1-13-5-6-14(2)15(10-13)27-17(11-23-19(29)16-4-3-8-30-16)25-26-21(27)32-12-18(28)24-20-22-7-9-31-20/h3-10H,11-12H2,1-2H3,(H,23,29)(H,22,24,28)
InChIKeyYXKKVRKQZHTWDA-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.59
Rot. Bonds8

About N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3237712) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3237712
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC NameN-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C21H20N6O3S2/c1-13-5-6-14(2)15(10-13)27-17(11-23-19(29)16-4-3-8-30-16)25-26-21(27)32-12-18(28)24-20-22-7-9-31-20/h3-10H,11-12H2,1-2H3,(H,23,29)(H,22,24,28)
InChIKeyYXKKVRKQZHTWDA-UHFFFAOYSA-N
XLogP3.59
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3237712) is N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nccs2)c1.
What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is YXKKVRKQZHTWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-13-5-6-14(2)15(10-13)27-17(11-23-19(29)16-4-3-8-30-16)25-26-21(27)32-12-18(28)24-20-22-7-9-31-20/h3-10H,11-12H2,1-2H3,(H,23,29)(H,22,24,28).
What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3237712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).