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

C32H38N4O2S — CID 135185937

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C32H38N4O2S/c1-20-9-22(3)27(10-21(20)2)28-14-29(36(35-28)26-7-5-4-6-8-26)33-30(37)18-39-19-31(38)34-32-15-23-11-24(16-32)13-25(12-23)17-32/h4-10,14,23-25H,11-13,15-19H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyNJMLZLFEPYDIKZ-UHFFFAOYSA-N
MW542.75 g/mol
LogP6.22
Rot. Bonds8

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

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (PubChem CID 135185937) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
PubChem CID135185937
Molecular FormulaC32H38N4O2S
Molecular Weight542.75 g/mol
Exact Mass542.27
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C32H38N4O2S/c1-20-9-22(3)27(10-21(20)2)28-14-29(36(35-28)26-7-5-4-6-8-26)33-30(37)18-39-19-31(38)34-32-15-23-11-24(16-32)13-25(12-23)17-32/h4-10,14,23-25H,11-13,15-19H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyNJMLZLFEPYDIKZ-UHFFFAOYSA-N
XLogP6.22
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185926
N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
CID 135185931
N-naphthalen-2-yl-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
CID 135185932
2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185936
2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185942
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-phenylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254243
1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
CID 89476774
1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
CID 89476925
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 2488773
1-(4-Ethylphenyl)-3-methyl-4-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546828
3-methyl-4-(4-methylphenyl)-1-phenyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 2966847
2-(benzylthio)-N-(2-(3,5-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 5214974

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (CID 135185937) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is NJMLZLFEPYDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-20-9-22(3)27(10-21(20)2)28-14-29(36(35-28)26-7-5-4-6-8-26)33-30(37)18-39-19-31(38)34-32-15-23-11-24(16-32)13-25(12-23)17-32/h4-10,14,23-25H,11-13,15-19H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 542.75 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 135185937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).