(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

C28H31N5O4S — CID 1152370

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 1152370) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
• PubChem CID: 1152370
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC
• InChI: InChI=1S/C28H31N5O4S/c1-36-23-15-14-20(17-24(23)37-2)33(26(34)18-32-22-12-7-6-11-21(22)30-31-32)27(25-13-8-16-38-25)28(35)29-19-9-4-3-5-10-19/h6-8,11-17,19,27H,3-5,9-10,18H2,1-2H3,(H,29,35)/t27-/m1/s1
• InChIKey: PTWPGIRPHFEYEN-HHHXNRCGSA-N
• XLogP: 4.73
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 1152370) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

The InChIKey is PTWPGIRPHFEYEN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-36-23-15-14-20(17-24(23)37-2)33(26(34)18-32-22-12-7-6-11-21(22)30-31-32)27(25-13-8-16-38-25)28(35)29-19-9-4-3-5-10-19/h6-8,11-17,19,27H,3-5,9-10,18H2,1-2H3,(H,29,35)/t27-/m1/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 533.65 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1152370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).