N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

C30H34N6O3S — CID 123172326

IUPACN-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(-c3ccc(C#N)cc3)s1)n2CC(C)(C)O
InChIInChI=1S/C30H34N6O3S/c1-29(2,3)16-26(37)35(6)21-11-12-23-22(15-21)32-27(36(23)18-30(4,5)39)34-28(38)33-25-14-13-24(40-25)20-9-7-19(17-31)8-10-20/h7-15,39H,16,18H2,1-6H3,(H2,32,33,34,38)
InChIKeyJTPHQJYBSUVAJO-UHFFFAOYSA-N
MW558.71 g/mol
LogP6.45
Rot. Bonds7

About N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (PubChem CID 123172326) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
PubChem CID123172326
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC NameN-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(-c3ccc(C#N)cc3)s1)n2CC(C)(C)O
InChIInChI=1S/C30H34N6O3S/c1-29(2,3)16-26(37)35(6)21-11-12-23-22(15-21)32-27(36(23)18-30(4,5)39)34-28(38)33-25-14-13-24(40-25)20-9-7-19(17-31)8-10-20/h7-15,39H,16,18H2,1-6H3,(H2,32,33,34,38)
InChIKeyJTPHQJYBSUVAJO-UHFFFAOYSA-N
XLogP6.45
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (CID 123172326) is N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is CN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(-c3ccc(C#N)cc3)s1)n2CC(C)(C)O.
What is the InChIKey of N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The InChIKey is JTPHQJYBSUVAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-29(2,3)16-26(37)35(6)21-11-12-23-22(15-21)32-27(36(23)18-30(4,5)39)34-28(38)33-25-14-13-24(40-25)20-9-7-19(17-31)8-10-20/h7-15,39H,16,18H2,1-6H3,(H2,32,33,34,38).
What are the key properties of N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide has a molecular weight of 558.71 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 123172326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).