2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide

C27H31FN6O3 — CID 138545143

About 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide

2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (PubChem CID 138545143) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
• PubChem CID: 138545143
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
• SMILES: CC[C@H]1CCCCN1C(=O)CC(Nc1nc2ccccc2o1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C27H31FN6O3/c1-3-17-9-6-7-14-34(17)23(35)15-21(32-27-31-19-11-4-5-13-22(19)37-27)26(36)29-16(2)25-30-20-12-8-10-18(28)24(20)33-25/h4-5,8,10-13,16-17,21H,3,6-7,9,14-15H2,1-2H3,(H,29,36)(H,30,33)(H,31,32)/t16?,17-,21?/m0/s1
• InChIKey: DYGSYESCHKJXCG-BATSVXPKSA-N
• XLogP: 4.68
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (CID 138545143) is 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is CC[C@H]1CCCCN1C(=O)CC(Nc1nc2ccccc2o1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?

The InChIKey is DYGSYESCHKJXCG-BATSVXPKSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-17-9-6-7-14-34(17)23(35)15-21(32-27-31-19-11-4-5-13-22(19)37-27)26(36)29-16(2)25-30-20-12-8-10-18(28)24(20)33-25/h4-5,8,10-13,16-17,21H,3,6-7,9,14-15H2,1-2H3,(H,29,36)(H,30,33)(H,31,32)/t16?,17-,21?/m0/s1.

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?

2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide has a molecular weight of 506.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 138545143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).