(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C31H42ClN5O6S2 — CID 146263833

About (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 146263833) has the molecular formula C31H42ClN5O6S2 and a molecular weight of 680.29 g/mol. Its IUPAC name is (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 146263833
• Molecular Formula: C31H42ClN5O6S2
• Molecular Weight: 680.29 g/mol
• Exact Mass: 679.23
• IUPAC Name: (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• SMILES: CS(=O)(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
• InChI: InChI=1S/C31H42ClN5O6S2/c1-45(41,42)36-15-13-22(14-16-36)28(34-23-8-3-2-4-9-23)30(39)37-18-17-35(31(40)43-27-12-6-5-11-25(27)32)21-26(37)29(38)33-20-24-10-7-19-44-24/h5-7,10-12,19,22-23,26,28,34H,2-4,8-9,13-18,20-21H2,1H3,(H,33,38)/t26-,28+/m0/s1
• InChIKey: CVSCQEZOLUIIKC-XTEPFMGCSA-N
• XLogP: 3.69
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.29
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 146263833) is (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is CS(=O)(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1.

What is the InChIKey of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is CVSCQEZOLUIIKC-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H42ClN5O6S2/c1-45(41,42)36-15-13-22(14-16-36)28(34-23-8-3-2-4-9-23)30(39)37-18-17-35(31(40)43-27-12-6-5-11-25(27)32)21-26(37)29(38)33-20-24-10-7-19-44-24/h5-7,10-12,19,22-23,26,28,34H,2-4,8-9,13-18,20-21H2,1H3,(H,33,38)/t26-,28+/m0/s1.

What are the key properties of (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 680.29 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 146263833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).