N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H25N5OS — CID 8916443

About N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8916443) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 8916443
• Molecular Formula: C22H25N5OS
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.18
• IUPAC Name: N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1
• InChI: InChI=1S/C22H25N5OS/c1-3-15(2)18-8-4-5-9-19(18)24-20(28)14-29-22-26-25-21(27(22)17-10-11-17)16-7-6-12-23-13-16/h4-9,12-13,15,17H,3,10-11,14H2,1-2H3,(H,24,28)/t15-/m0/s1
• InChIKey: ZMLDHEJNXOCURV-HNNXBMFYSA-N
• XLogP: 4.92
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8916443) is N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1.

What is the InChIKey of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is ZMLDHEJNXOCURV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-15(2)18-8-4-5-9-19(18)24-20(28)14-29-22-26-25-21(27(22)17-10-11-17)16-7-6-12-23-13-16/h4-9,12-13,15,17H,3,10-11,14H2,1-2H3,(H,24,28)/t15-/m0/s1.

What are the key properties of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8916443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).