N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide

C30H40FN5O2S — CID 145278639

About N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide

N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide (PubChem CID 145278639) has the molecular formula C30H40FN5O2S and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
• PubChem CID: 145278639
• Molecular Formula: C30H40FN5O2S
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.29
• IUPAC Name: N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N(C)C1CCC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CNCC(C)(C)C)ccc32)CC1
• InChI: InChI=1S/C30H40FN5O2S/c1-7-27(37)35(6)21-9-11-22(12-10-21)36-24-13-8-20(17-32-18-30(3,4)5)16-23(24)33-29(36)34-28(38)26-15-14-25(39-26)19(2)31/h7-8,13-16,19,21-22,32H,1,9-12,17-18H2,2-6H3,(H,33,34,38)
• InChIKey: SNEAJMAPJDHQKJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide (CID 145278639) is N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide is C=CC(=O)N(C)C1CCC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CNCC(C)(C)C)ccc32)CC1.

What is the InChIKey of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?

The InChIKey is SNEAJMAPJDHQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2S/c1-7-27(37)35(6)21-9-11-22(12-10-21)36-24-13-8-20(17-32-18-30(3,4)5)16-23(24)33-29(36)34-28(38)26-15-14-25(39-26)19(2)31/h7-8,13-16,19,21-22,32H,1,9-12,17-18H2,2-6H3,(H,33,34,38).

What are the key properties of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?

N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide has a molecular weight of 553.75 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 145278639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).