[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate

C18H21N3O2S — CID 99617974

IUPAC[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)c2csc(-c3ncccn3)n2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C18H21N3O2S/c1-10-12-7-11(18(12,2)3)8-14(10)23-17(22)13-9-24-16(21-13)15-19-5-4-6-20-15/h4-6,9-12,14H,7-8H2,1-3H3/t10-,11+,12+,14-/m0/s1
InChIKeyXPMVWCQXJFKUNL-SFTQSGBHSA-N
MW343.45 g/mol
LogP3.83
Rot. Bonds3

About [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate

[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 99617974) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
PubChem CID99617974
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)c2csc(-c3ncccn3)n2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C18H21N3O2S/c1-10-12-7-11(18(12,2)3)8-14(10)23-17(22)13-9-24-16(21-13)15-19-5-4-6-20-15/h4-6,9-12,14H,7-8H2,1-3H3/t10-,11+,12+,14-/m0/s1
InChIKeyXPMVWCQXJFKUNL-SFTQSGBHSA-N
XLogP3.83
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1,6-dimethyl-4-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperazin-2-one
CID 136540659
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124588883
[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 167800242
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124689404
N-cyclopropyl-N-(4-ethylcyclohexyl)-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 51121155
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 94589806
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
[(2S)-2-propyl-3,4-dihydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 99696644
1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 126789127
2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanediamide
CID 56797260
ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 55883672
methyl 1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55871361

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate (CID 99617974) is [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate is C[C@@H]1[C@@H](OC(=O)c2csc(-c3ncccn3)n2)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is XPMVWCQXJFKUNL-SFTQSGBHSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10-12-7-11(18(12,2)3)8-14(10)23-17(22)13-9-24-16(21-13)15-19-5-4-6-20-15/h4-6,9-12,14H,7-8H2,1-3H3/t10-,11+,12+,14-/m0/s1.
What are the key properties of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99617974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).