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

C28H35N5O3S — CID 44573268

IUPACN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(CN(C)C5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIInChI=1S/C28H35N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h10-15,20,35H,5-9,16-17H2,1-4H3,(H,30,31,34)
InChIKeyVZWIFOMPMPZKRT-UHFFFAOYSA-N
MW521.69 g/mol
LogP5.85
Rot. Bonds8

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

N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 44573268) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID44573268
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC NameN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(CN(C)C5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIInChI=1S/C28H35N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h10-15,20,35H,5-9,16-17H2,1-4H3,(H,30,31,34)
InChIKeyVZWIFOMPMPZKRT-UHFFFAOYSA-N
XLogP5.85
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[cyclohexyl(methyl)amino]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-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 44573268) is N-[5-[[cyclohexyl(methyl)amino]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-[[cyclohexyl(methyl)amino]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-[[cyclohexyl(methyl)amino]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(CN(C)C5CCCCC5)ccc4n3CC(C)(C)O)s2)o1.
What is the InChIKey of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is VZWIFOMPMPZKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h10-15,20,35H,5-9,16-17H2,1-4H3,(H,30,31,34).
What are the key properties of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[5-[[cyclohexyl(methyl)amino]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 521.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[cyclohexyl(methyl)amino]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 44573268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).