[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H23N3O3S — CID 2685691

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cs1
InChIInChI=1S/C16H23N3O3S/c1-3-8-17-16-19-13(10-23-16)15(21)22-9-14(20)18-12-7-5-4-6-11(12)2/h3,10-12H,1,4-9H2,2H3,(H,17,19)(H,18,20)/t11-,12-/m1/s1
InChIKeyGJOYUKRJDRBFGD-VXGBXAGGSA-N
MW337.45 g/mol
LogP2.59
Rot. Bonds7

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2685691) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2685691
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cs1
InChIInChI=1S/C16H23N3O3S/c1-3-8-17-16-19-13(10-23-16)15(21)22-9-14(20)18-12-7-5-4-6-11(12)2/h3,10-12H,1,4-9H2,2H3,(H,17,19)(H,18,20)/t11-,12-/m1/s1
InChIKeyGJOYUKRJDRBFGD-VXGBXAGGSA-N
XLogP2.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736619
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469022
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 40625006
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7630764
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469048
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693229
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2685691) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cs1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is GJOYUKRJDRBFGD-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-8-17-16-19-13(10-23-16)15(21)22-9-14(20)18-12-7-5-4-6-11(12)2/h3,10-12H,1,4-9H2,2H3,(H,17,19)(H,18,20)/t11-,12-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2685691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).