(2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide

C27H35N5O6S — CID 98096081

About (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide

(2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide (PubChem CID 98096081) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
• PubChem CID: 98096081
• Molecular Formula: C27H35N5O6S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.23
• IUPAC Name: (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
• SMILES: Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H35N5O6S/c1-18-22(16-30(2)29-18)25(26(34)28-19-9-4-3-5-10-19)31(15-20-11-8-14-38-20)24(33)17-32-27(35)21-12-6-7-13-23(21)39(32,36)37/h6-7,12-13,16,19-20,25H,3-5,8-11,14-15,17H2,1-2H3,(H,28,34)/t20-,25-/m1/s1
• InChIKey: VJXLDYJYHFPYJN-CJFMBICVSA-N
• XLogP: 2.07
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide (CID 98096081) is (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide is Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?

The InChIKey is VJXLDYJYHFPYJN-CJFMBICVSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-18-22(16-30(2)29-18)25(26(34)28-19-9-4-3-5-10-19)31(15-20-11-8-14-38-20)24(33)17-32-27(35)21-12-6-7-13-23(21)39(32,36)37/h6-7,12-13,16,19-20,25H,3-5,8-11,14-15,17H2,1-2H3,(H,28,34)/t20-,25-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?

(2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide has a molecular weight of 557.67 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 98096081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).