[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate

C14H18N2O3S — CID 94221380

IUPAC[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OC[C@@H]2CC=CC[C@H]2C)cs1
InChIInChI=1S/C14H18N2O3S/c1-9-5-3-4-6-11(9)7-19-13(18)12-8-20-14(16-12)15-10(2)17/h3-4,8-9,11H,5-7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
InChIKeyLXHTYOIPEYZBAV-KOLCDFICSA-N
MW294.38 g/mol
LogP2.86
Rot. Bonds4

About [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate

[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 94221380) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID94221380
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OC[C@@H]2CC=CC[C@H]2C)cs1
InChIInChI=1S/C14H18N2O3S/c1-9-5-3-4-6-11(9)7-19-13(18)12-8-20-14(16-12)15-10(2)17/h3-4,8-9,11H,5-7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
InChIKeyLXHTYOIPEYZBAV-KOLCDFICSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,6S)-6-methylcyclohex-3-en-1-yl]methyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 95086991
hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 110876881
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605532
[2-(2-methoxyethylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605351
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605544
(3-chlorophenyl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604902
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
2-acetamido-N-[(1S,2R)-2-methylcyclohexyl]-1,3-thiazole-4-carboxamide
CID 94164490
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605172
2-acetamido-N-(3-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120553729
2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
N-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 106671767

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate (CID 94221380) is [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)OC[C@@H]2CC=CC[C@H]2C)cs1.
What is the InChIKey of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is LXHTYOIPEYZBAV-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-5-3-4-6-11(9)7-19-13(18)12-8-20-14(16-12)15-10(2)17/h3-4,8-9,11H,5-7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1.
What are the key properties of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate?
[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 94221380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).