N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

C27H33N5O3S — CID 44573269

About N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 44573269) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 44573269
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(CNC5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
• InChI: InChI=1S/C27H33N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h9-13,15,19,29,34H,4-8,14,16H2,1-3H3,(H,30,31,33)
• InChIKey: NMTCBMKWFHUPEP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 105.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 44573269) is N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(CNC5CCCCC5)ccc4n3CC(C)(C)O)s2)o1.

What is the InChIKey of N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is NMTCBMKWFHUPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h9-13,15,19,29,34H,4-8,14,16H2,1-3H3,(H,30,31,33).

What are the key properties of N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(cyclohexylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).