N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

C27H28N6OS — CID 3939502

IUPACN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCN(CC)CCn1c(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H28N6OS/c1-3-31(4-2)16-17-32-23-14-9-8-13-21(23)28-27(32)29-26(34)24-19-22(25-15-10-18-35-25)30-33(24)20-11-6-5-7-12-20/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,29,34)
InChIKeyAKPAWXJXNPGUPT-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.54
Rot. Bonds9

About N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 3939502) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID3939502
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCN(CC)CCn1c(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H28N6OS/c1-3-31(4-2)16-17-32-23-14-9-8-13-21(23)28-27(32)29-26(34)24-19-22(25-15-10-18-35-25)30-33(24)20-11-6-5-7-12-20/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,29,34)
InChIKeyAKPAWXJXNPGUPT-UHFFFAOYSA-N
XLogP5.54
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 3939502) is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCN(CC)CCn1c(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)nc2ccccc21.
What is the InChIKey of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is AKPAWXJXNPGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-3-31(4-2)16-17-32-23-14-9-8-13-21(23)28-27(32)29-26(34)24-19-22(25-15-10-18-35-25)30-33(24)20-11-6-5-7-12-20/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,29,34).
What are the key properties of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 3939502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).