2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide

C35H34N4O2S — CID 135185936

IUPAC2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C35H34N4O2S/c1-24-19-26(3)30(20-25(24)2)31-21-32(39(38-31)29-17-11-6-12-18-29)36-33(40)22-42-23-34(41)37-35(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-21,35H,22-23H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyRFLDOZBTPRZTHF-UHFFFAOYSA-N
MW574.75 g/mol
LogP7.04
Rot. Bonds10

About 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide

2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (PubChem CID 135185936) has the molecular formula C35H34N4O2S and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
PubChem CID135185936
Molecular FormulaC35H34N4O2S
Molecular Weight574.75 g/mol
Exact Mass574.24
IUPAC Name2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C35H34N4O2S/c1-24-19-26(3)30(20-25(24)2)31-21-32(39(38-31)29-17-11-6-12-18-29)36-33(40)22-42-23-34(41)37-35(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-21,35H,22-23H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyRFLDOZBTPRZTHF-UHFFFAOYSA-N
XLogP7.04
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (CID 135185936) is 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is RFLDOZBTPRZTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O2S/c1-24-19-26(3)30(20-25(24)2)31-21-32(39(38-31)29-17-11-6-12-18-29)36-33(40)22-42-23-34(41)37-35(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-21,35H,22-23H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 574.75 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 135185936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).