(6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H41N3O2S — CID 40872805

About (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40872805) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 40872805
• Molecular Formula: C29H41N3O2S
• Molecular Weight: 495.73 g/mol
• Exact Mass: 495.29
• IUPAC Name: (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1
• InChI: InChI=1S/C29H41N3O2S/c1-18-11-13-32(14-12-18)17-25(33)31-28-26(27(34)30-23-10-7-19(2)15-20(23)3)22-9-8-21(29(4,5)6)16-24(22)35-28/h7,10,15,18,21H,8-9,11-14,16-17H2,1-6H3,(H,30,34)(H,31,33)/t21-/m1/s1
• InChIKey: UWXXFEJOOAEHJO-OAQYLSRUSA-N
• XLogP: 6.44
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.73
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40872805) is (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1.

What is the InChIKey of (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UWXXFEJOOAEHJO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H41N3O2S/c1-18-11-13-32(14-12-18)17-25(33)31-28-26(27(34)30-23-10-7-19(2)15-20(23)3)22-9-8-21(29(4,5)6)16-24(22)35-28/h7,10,15,18,21H,8-9,11-14,16-17H2,1-6H3,(H,30,34)(H,31,33)/t21-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.73 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40872805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).