2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole

C20H23N7O — CID 97198269

About 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole

2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole (PubChem CID 97198269) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole
• PubChem CID: 97198269
• Molecular Formula: C20H23N7O
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.20
• IUPAC Name: 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole
• SMILES: Cc1ccc2oc(N3CCC[C@H](c4nnc(Cn5ccnc5)n4C)C3)nc2c1
• InChI: InChI=1S/C20H23N7O/c1-14-5-6-17-16(10-14)22-20(28-17)27-8-3-4-15(11-27)19-24-23-18(25(19)2)12-26-9-7-21-13-26/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: ATKYOVSQZHARPU-HNNXBMFYSA-N
• XLogP: 2.89
• TPSA: 77.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole?

The IUPAC name of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole (CID 97198269) is 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole.

What is the SMILES notation for 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole?

The canonical SMILES for 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(N3CCC[C@H](c4nnc(Cn5ccnc5)n4C)C3)nc2c1.

What is the InChIKey of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole?

The InChIKey is ATKYOVSQZHARPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-14-5-6-17-16(10-14)22-20(28-17)27-8-3-4-15(11-27)19-24-23-18(25(19)2)12-26-9-7-21-13-26/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3/t15-/m0/s1.

What are the key properties of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole?

2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 377.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 97198269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).