N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C27H28N6O2S — CID 44573377

IUPACN-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CNCc3ccccc3)ccc21
InChIInChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34)
InChIKeyIXXBKMMVWWTOCC-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.80
Rot. Bonds9

About N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 44573377) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID44573377
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CNCc3ccccc3)ccc21
InChIInChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34)
InChIKeyIXXBKMMVWWTOCC-UHFFFAOYSA-N
XLogP4.80
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 44573377) is N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CNCc3ccccc3)ccc21.
What is the InChIKey of N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is IXXBKMMVWWTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34).
What are the key properties of N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(benzylamino)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).