2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C35H45N5O2S — CID 90370179

About 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 90370179) has the molecular formula C35H45N5O2S and a molecular weight of 599.85 g/mol. Its IUPAC name is 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 90370179
• Molecular Formula: C35H45N5O2S
• Molecular Weight: 599.85 g/mol
• Exact Mass: 599.33
• IUPAC Name: 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2c(NC(=O)c3cccc(CN(C4CCNCC4)C4CC4)c3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C35H45N5O2S/c1-3-39(4-2)27-14-12-26(13-15-27)37-34(42)32-30-10-5-6-11-31(30)43-35(32)38-33(41)25-9-7-8-24(22-25)23-40(28-16-17-28)29-18-20-36-21-19-29/h7-9,12-15,22,28-29,36H,3-6,10-11,16-21,23H2,1-2H3,(H,37,42)(H,38,41)
• InChIKey: UAVLYQPEQAZXMW-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.85
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 90370179) is 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(NC(=O)c3cccc(CN(C4CCNCC4)C4CC4)c3)sc3c2CCCC3)cc1.

What is the InChIKey of 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UAVLYQPEQAZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O2S/c1-3-39(4-2)27-14-12-26(13-15-27)37-34(42)32-30-10-5-6-11-31(30)43-35(32)38-33(41)25-9-7-8-24(22-25)23-40(28-16-17-28)29-18-20-36-21-19-29/h7-9,12-15,22,28-29,36H,3-6,10-11,16-21,23H2,1-2H3,(H,37,42)(H,38,41).

What are the key properties of 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 599.85 g/mol, XLogP of 6.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 90370179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).