[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate

C25H25N3O6S — CID 40855986

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)O[C@@H]2C[C@H](C)OC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H25N3O6S/c1-15-13-19(25(32)33-15)34-24(31)18-11-7-8-12-20(18)35-14-21(29)26-22-16(2)27(3)28(23(22)30)17-9-5-4-6-10-17/h4-12,15,19H,13-14H2,1-3H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyPPHDHYHREOPNGC-HNAYVOBHSA-N
MW495.56 g/mol
LogP3.08
Rot. Bonds7

About [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate (PubChem CID 40855986) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
PubChem CID40855986
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)O[C@@H]2C[C@H](C)OC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H25N3O6S/c1-15-13-19(25(32)33-15)34-24(31)18-11-7-8-12-20(18)35-14-21(29)26-22-16(2)27(3)28(23(22)30)17-9-5-4-6-10-17/h4-12,15,19H,13-14H2,1-3H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyPPHDHYHREOPNGC-HNAYVOBHSA-N
XLogP3.08
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetamide
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CID 98418227
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
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2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
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CID 23611356
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide
CID 166352825
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate (CID 40855986) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate is Cc1c(NC(=O)CSc2ccccc2C(=O)O[C@@H]2C[C@H](C)OC2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PPHDHYHREOPNGC-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-15-13-19(25(32)33-15)34-24(31)18-11-7-8-12-20(18)35-14-21(29)26-22-16(2)27(3)28(23(22)30)17-9-5-4-6-10-17/h4-12,15,19H,13-14H2,1-3H3,(H,26,29)/t15-,19+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 495.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 40855986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).