N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide

C30H31N5OS — CID 3886388

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C30H31N5OS/c1-30(2,3)26-20-27(35(33-26)23-14-8-5-9-15-23)32-28(36)21-37-29-31-24-16-10-11-17-25(24)34(29)19-18-22-12-6-4-7-13-22/h4-17,20H,18-19,21H2,1-3H3,(H,32,36)
InChIKeyPCSRNTPAXZSADN-UHFFFAOYSA-N
MW509.68 g/mol
LogP6.49
Rot. Bonds8

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 3886388) has the molecular formula C30H31N5OS and a molecular weight of 509.68 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID3886388
Molecular FormulaC30H31N5OS
Molecular Weight509.68 g/mol
Exact Mass509.22
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C30H31N5OS/c1-30(2,3)26-20-27(35(33-26)23-14-8-5-9-15-23)32-28(36)21-37-29-31-24-16-10-11-17-25(24)34(29)19-18-22-12-6-4-7-13-22/h4-17,20H,18-19,21H2,1-3H3,(H,32,36)
InChIKeyPCSRNTPAXZSADN-UHFFFAOYSA-N
XLogP6.49
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide (CID 3886388) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide is CC(C)(C)c1cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is PCSRNTPAXZSADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5OS/c1-30(2,3)26-20-27(35(33-26)23-14-8-5-9-15-23)32-28(36)21-37-29-31-24-16-10-11-17-25(24)34(29)19-18-22-12-6-4-7-13-22/h4-17,20H,18-19,21H2,1-3H3,(H,32,36).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 509.68 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3886388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).