(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C26H26FN5O3S — CID 25312464

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312464) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312464
• Molecular Formula: C26H26FN5O3S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.17
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccsc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
• InChI: InChI=1S/C26H26FN5O3S/c1-17-12-14-36-25(17)24(26(34)28-15-20-5-4-13-35-20)32(19-10-8-18(27)9-11-19)23(33)16-31-22-7-3-2-6-21(22)29-30-31/h2-3,6-12,14,20,24H,4-5,13,15-16H2,1H3,(H,28,34)/t20-,24+/m0/s1
• InChIKey: ASMDKYABAMGKOP-GBXCKJPGSA-N
• XLogP: 4.01
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25312464) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccsc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is ASMDKYABAMGKOP-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-17-12-14-36-25(17)24(26(34)28-15-20-5-4-13-35-20)32(19-10-8-18(27)9-11-19)23(33)16-31-22-7-3-2-6-21(22)29-30-31/h2-3,6-12,14,20,24H,4-5,13,15-16H2,1H3,(H,28,34)/t20-,24+/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 507.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).