N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

C20H22FN5O3S — CID 39819259

About N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (PubChem CID 39819259) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
• PubChem CID: 39819259
• Molecular Formula: C20H22FN5O3S
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.14
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1
• InChI: InChI=1S/C20H22FN5O3S/c1-4-26-18(13(3)22-19(28)16-6-5-9-29-16)24-25-20(26)30-11-17(27)23-15-8-7-12(2)10-14(15)21/h5-10,13H,4,11H2,1-3H3,(H,22,28)(H,23,27)/t13-/m1/s1
• InChIKey: MEYPOWAUWKTUSL-CYBMUJFWSA-N
• XLogP: 3.56
• TPSA: 102.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (CID 39819259) is N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1.

What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?

The InChIKey is MEYPOWAUWKTUSL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-4-26-18(13(3)22-19(28)16-6-5-9-29-16)24-25-20(26)30-11-17(27)23-15-8-7-12(2)10-14(15)21/h5-10,13H,4,11H2,1-3H3,(H,22,28)(H,23,27)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?

N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 39819259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).