[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C18H22N2O3S2 — CID 9129804

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C18H22N2O3S2/c1-12-4-2-3-5-15(12)20-16(21)9-23-17(22)8-14-11-25-18(19-14)13-6-7-24-10-13/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyZABULEJTFXZWER-WFASDCNBSA-N
MW378.52 g/mol
LogP3.65
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 9129804) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID9129804
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C18H22N2O3S2/c1-12-4-2-3-5-15(12)20-16(21)9-23-17(22)8-14-11-25-18(19-14)13-6-7-24-10-13/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyZABULEJTFXZWER-WFASDCNBSA-N
XLogP3.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130632
N-(2-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 46516478
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129152
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 40789617
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736619
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130865
methyl 3-[[2-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 36711210
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130860
N-cyclopropyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 17392861
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130342
N-methoxy-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51279391

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 9129804) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)Cc1csc(-c2ccsc2)n1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is ZABULEJTFXZWER-WFASDCNBSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-12-4-2-3-5-15(12)20-16(21)9-23-17(22)8-14-11-25-18(19-14)13-6-7-24-10-13/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 378.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 9129804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).