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

C31H41N7O4S — CID 71259580

IUPACN-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(-c3cnn(C4CCCCO4)c3)s1)n2CC(C)(C)O
InChIInChI=1S/C31H41N7O4S/c1-30(2,3)16-26(39)36(6)21-10-11-23-22(15-21)33-28(37(23)19-31(4,5)41)35-29(40)34-25-13-12-24(43-25)20-17-32-38(18-20)27-9-7-8-14-42-27/h10-13,15,17-18,27,41H,7-9,14,16,19H2,1-6H3,(H2,33,34,35,40)
InChIKeyYKWJDDOEACHNLX-UHFFFAOYSA-N
MW607.78 g/mol
LogP6.47
Rot. Bonds8

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

N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide (PubChem CID 71259580) has the molecular formula C31H41N7O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide
PubChem CID71259580
Molecular FormulaC31H41N7O4S
Molecular Weight607.78 g/mol
Exact Mass607.29
IUPAC NameN-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(-c3cnn(C4CCCCO4)c3)s1)n2CC(C)(C)O
InChIInChI=1S/C31H41N7O4S/c1-30(2,3)16-26(39)36(6)21-10-11-23-22(15-21)33-28(37(23)19-31(4,5)41)35-29(40)34-25-13-12-24(43-25)20-17-32-38(18-20)27-9-7-8-14-42-27/h10-13,15,17-18,27,41H,7-9,14,16,19H2,1-6H3,(H2,33,34,35,40)
InChIKeyYKWJDDOEACHNLX-UHFFFAOYSA-N
XLogP6.47
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide (CID 71259580) is N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide is CN(C(=O)CC(C)(C)C)c1ccc2c(c1)nc(NC(=O)Nc1ccc(-c3cnn(C4CCCCO4)c3)s1)n2CC(C)(C)O.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The InChIKey is YKWJDDOEACHNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4S/c1-30(2,3)16-26(39)36(6)21-10-11-23-22(15-21)33-28(37(23)19-31(4,5)41)35-29(40)34-25-13-12-24(43-25)20-17-32-38(18-20)27-9-7-8-14-42-27/h10-13,15,17-18,27,41H,7-9,14,16,19H2,1-6H3,(H2,33,34,35,40).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide has a molecular weight of 607.78 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]thiophen-2-yl]carbamoylamino]benzimidazol-5-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 71259580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).