N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide

C30H31N5O2S — CID 4017970

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C30H31N5O2S/c1-5-37-23-17-15-21(16-18-23)34-25-14-10-9-13-24(25)31-29(34)38-20-28(36)32-27-19-26(30(2,3)4)33-35(27)22-11-7-6-8-12-22/h6-19H,5,20H2,1-4H3,(H,32,36)
InChIKeyKAUTUWPXYOUKAN-UHFFFAOYSA-N
MW525.68 g/mol
LogP6.64
Rot. Bonds8

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 4017970) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID4017970
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C30H31N5O2S/c1-5-37-23-17-15-21(16-18-23)34-25-14-10-9-13-24(25)31-29(34)38-20-28(36)32-27-19-26(30(2,3)4)33-35(27)22-11-7-6-8-12-22/h6-19H,5,20H2,1-4H3,(H,32,36)
InChIKeyKAUTUWPXYOUKAN-UHFFFAOYSA-N
XLogP6.64
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide (CID 4017970) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide is CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is KAUTUWPXYOUKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-5-37-23-17-15-21(16-18-23)34-25-14-10-9-13-24(25)31-29(34)38-20-28(36)32-27-19-26(30(2,3)4)33-35(27)22-11-7-6-8-12-22/h6-19H,5,20H2,1-4H3,(H,32,36).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 525.68 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4017970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).