N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C29H32FN5O2S — CID 4105988

About N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 4105988) has the molecular formula C29H32FN5O2S and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• PubChem CID: 4105988
• Molecular Formula: C29H32FN5O2S
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.23
• IUPAC Name: N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H32FN5O2S/c1-18-2-6-23(7-3-18)32-26(36)17-38-28-34-33-25(35(28)24-8-4-22(30)5-9-24)16-31-27(37)29-13-19-10-20(14-29)12-21(11-19)15-29/h2-9,19-21H,10-17H2,1H3,(H,31,37)(H,32,36)
• InChIKey: BIYBHHXNVRKHQL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 4105988) is N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The InChIKey is BIYBHHXNVRKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2S/c1-18-2-6-23(7-3-18)32-26(36)17-38-28-34-33-25(35(28)24-8-4-22(30)5-9-24)16-31-27(37)29-13-19-10-20(14-29)12-21(11-19)15-29/h2-9,19-21H,10-17H2,1H3,(H,31,37)(H,32,36).

What are the key properties of N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4105988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).