[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

C22H28N2O3S — CID 11934034

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)cs2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-16-9-11-17(12-10-16)21-24-19(13-28-21)22(26)27-15(3)20(25)23-18-8-6-5-7-14(18)2/h9-15,18H,4-8H2,1-3H3,(H,23,25)/t14-,15-,18+/m0/s1
InChIKeyWODVIFSTGFHVHJ-RLFYNMQTSA-N
MW400.54 g/mol
LogP4.61
Rot. Bonds6

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 11934034) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID11934034
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)cs2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-16-9-11-17(12-10-16)21-24-19(13-28-21)22(26)27-15(3)20(25)23-18-8-6-5-7-14(18)2/h9-15,18H,4-8H2,1-3H3,(H,23,25)/t14-,15-,18+/m0/s1
InChIKeyWODVIFSTGFHVHJ-RLFYNMQTSA-N
XLogP4.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 11936994
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736678
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838083
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736619
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991954
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 124818055
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659523
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 11934034) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)cs2)cc1.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WODVIFSTGFHVHJ-RLFYNMQTSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-16-9-11-17(12-10-16)21-24-19(13-28-21)22(26)27-15(3)20(25)23-18-8-6-5-7-14(18)2/h9-15,18H,4-8H2,1-3H3,(H,23,25)/t14-,15-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11934034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).