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

C26H34N4O4S — CID 17274719

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

6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17274719) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 17274719
• Molecular Formula: C26H34N4O4S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.23
• IUPAC Name: 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C26H34N4O4S/c1-15-9-11-29(12-10-15)19-8-5-16(13-20(19)30(33)34)24(32)28-25-22(23(27)31)18-7-6-17(26(2,3)4)14-21(18)35-25/h5,8,13,15,17H,6-7,9-12,14H2,1-4H3,(H2,27,31)(H,28,32)
• InChIKey: LEUFSCIUFUYEKZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17274719) is 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)cc2[N+](=O)[O-])CC1.

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

The InChIKey is LEUFSCIUFUYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-15-9-11-29(12-10-15)19-8-5-16(13-20(19)30(33)34)24(32)28-25-22(23(27)31)18-7-6-17(26(2,3)4)14-21(18)35-25/h5,8,13,15,17H,6-7,9-12,14H2,1-4H3,(H2,27,31)(H,28,32).

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

6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17274719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).