N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C21H21N7O3S2 — CID 3580652

IUPACN-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C21H21N7O3S2/c1-12-6-7-13(2)15(9-12)28-17(10-22-19(30)16-5-4-8-31-16)25-27-21(28)32-11-18(29)23-20-26-24-14(3)33-20/h4-9H,10-11H2,1-3H3,(H,22,30)(H,23,26,29)
InChIKeyUKGGOUVIZPQVCA-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.30
Rot. Bonds8

About N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3580652) has the molecular formula C21H21N7O3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3580652
Molecular FormulaC21H21N7O3S2
Molecular Weight483.58 g/mol
Exact Mass483.11
IUPAC NameN-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C21H21N7O3S2/c1-12-6-7-13(2)15(9-12)28-17(10-22-19(30)16-5-4-8-31-16)25-27-21(28)32-11-18(29)23-20-26-24-14(3)33-20/h4-9H,10-11H2,1-3H3,(H,22,30)(H,23,26,29)
InChIKeyUKGGOUVIZPQVCA-UHFFFAOYSA-N
XLogP3.30
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3580652) is N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is UKGGOUVIZPQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S2/c1-12-6-7-13(2)15(9-12)28-17(10-22-19(30)16-5-4-8-31-16)25-27-21(28)32-11-18(29)23-20-26-24-14(3)33-20/h4-9H,10-11H2,1-3H3,(H,22,30)(H,23,26,29).
What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).