(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

C27H29N5O3S — CID 1152348

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 1152348) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
• PubChem CID: 1152348
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1
• InChI: InChI=1S/C27H29N5O3S/c1-35-21-15-13-20(14-16-21)32(25(33)18-31-23-11-6-5-10-22(23)29-30-31)26(24-12-7-17-36-24)27(34)28-19-8-3-2-4-9-19/h5-7,10-17,19,26H,2-4,8-9,18H2,1H3,(H,28,34)/t26-/m1/s1
• InChIKey: LTPIWESUVHBQRW-AREMUKBSSA-N
• XLogP: 4.72
• 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	503.63
LogP ≤ 5	4.72
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-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 1152348) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

The InChIKey is LTPIWESUVHBQRW-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-35-21-15-13-20(14-16-21)32(25(33)18-31-23-11-6-5-10-22(23)29-30-31)26(24-12-7-17-36-24)27(34)28-19-8-3-2-4-9-19/h5-7,10-17,19,26H,2-4,8-9,18H2,1H3,(H,28,34)/t26-/m1/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 503.63 g/mol, XLogP of 4.72, 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-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1152348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).