benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H22N2O4S — CID 170632772

IUPACbenzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnsc3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-29-23(27)19-9-7-18(8-10-19)22-13-20(21-14-25-31-16-21)11-12-26(22)24(28)30-15-17-5-3-2-4-6-17/h2-10,13-14,16,22H,11-12,15H2,1H3/t22-/m0/s1
InChIKeyFJTAFIQFUDRYQX-QFIPXVFZSA-N
MW434.52 g/mol
LogP5.10
Rot. Bonds5

About benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170632772) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170632772
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Namebenzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnsc3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-29-23(27)19-9-7-18(8-10-19)22-13-20(21-14-25-31-16-21)11-12-26(22)24(28)30-15-17-5-3-2-4-6-17/h2-10,13-14,16,22H,11-12,15H2,1H3/t22-/m0/s1
InChIKeyFJTAFIQFUDRYQX-QFIPXVFZSA-N
XLogP5.10
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632850
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632763
benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632864
4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
CID 170632818
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11323659
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170632772) is benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc([C@@H]2C=C(c3cnsc3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FJTAFIQFUDRYQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-29-23(27)19-9-7-18(8-10-19)22-13-20(21-14-25-31-16-21)11-12-26(22)24(28)30-15-17-5-3-2-4-6-17/h2-10,13-14,16,22H,11-12,15H2,1H3/t22-/m0/s1.
What are the key properties of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170632772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).