[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate

C23H31N3O3S — CID 95343313

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1
InChIInChI=1S/C23H31N3O3S/c1-15(2)17-10-9-16(3)13-19(17)29-22(27)14-30-20-8-6-5-7-18(20)23(28)24-21-11-12-26(4)25-21/h5-8,11-12,15-17,19H,9-10,13-14H2,1-4H3,(H,24,25,28)/t16-,17-,19-/m1/s1
InChIKeyOEGLMAGEXLFNKK-ZHALLVOQSA-N
MW429.59 g/mol
LogP4.77
Rot. Bonds7

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate (PubChem CID 95343313) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate
PubChem CID95343313
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1
InChIInChI=1S/C23H31N3O3S/c1-15(2)17-10-9-16(3)13-19(17)29-22(27)14-30-20-8-6-5-7-18(20)23(28)24-21-11-12-26(4)25-21/h5-8,11-12,15-17,19H,9-10,13-14H2,1-4H3,(H,24,25,28)/t16-,17-,19-/m1/s1
InChIKeyOEGLMAGEXLFNKK-ZHALLVOQSA-N
XLogP4.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate
CID 4683733
2-(2-amino-2-oxoethyl)sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51248279
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51237876
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7392628
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate (CID 95343313) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate?
The InChIKey is OEGLMAGEXLFNKK-ZHALLVOQSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-15(2)17-10-9-16(3)13-19(17)29-22(27)14-30-20-8-6-5-7-18(20)23(28)24-21-11-12-26(4)25-21/h5-8,11-12,15-17,19H,9-10,13-14H2,1-4H3,(H,24,25,28)/t16-,17-,19-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate has a molecular weight of 429.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate is sourced from PubChem (CID 95343313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).