(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide

C20H27N5O2S — CID 25351950

About (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 25351950) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
• PubChem CID: 25351950
• Molecular Formula: C20H27N5O2S
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.19
• IUPAC Name: (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
• SMILES: CC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1nc2ccccc2n1CCOC
• InChI: InChI=1S/C20H27N5O2S/c1-5-14(2)25-18(10-11-21-25)23-19(26)15(3)28-20-22-16-8-6-7-9-17(16)24(20)12-13-27-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,23,26)/t14-,15-/m0/s1
• InChIKey: VXYBJHBOMXLRGI-GJZGRUSLSA-N
• XLogP: 3.97
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?

The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide (CID 25351950) is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide.

What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?

The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide is CC[C@H](C)n1nccc1NC(=O)[C@H](C)Sc1nc2ccccc2n1CCOC.

What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?

The InChIKey is VXYBJHBOMXLRGI-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-5-14(2)25-18(10-11-21-25)23-19(26)15(3)28-20-22-16-8-6-7-9-17(16)24(20)12-13-27-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,23,26)/t14-,15-/m0/s1.

What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 401.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 25351950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).