N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H24N6O2S2 — CID 95731031

About N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 95731031) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 95731031
• Molecular Formula: C20H24N6O2S2
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(C)Cn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H24N6O2S2/c1-13(2)11-26-17(14(3)22-18(28)15-7-5-4-6-8-15)24-25-20(26)30-12-16(27)23-19-21-9-10-29-19/h4-10,13-14H,11-12H2,1-3H3,(H,22,28)(H,21,23,27)/t14-/m0/s1
• InChIKey: IFPNGOUZCAYVMX-AWEZNQCLSA-N
• XLogP: 3.61
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 95731031) is N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(C)Cn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1.

What is the InChIKey of N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is IFPNGOUZCAYVMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c1-13(2)11-26-17(14(3)22-18(28)15-7-5-4-6-8-15)24-25-20(26)30-12-16(27)23-19-21-9-10-29-19/h4-10,13-14H,11-12H2,1-3H3,(H,22,28)(H,21,23,27)/t14-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 444.59 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(2-methylpropyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 95731031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).