dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

C23H27N3O6S — CID 21296486

IUPACdimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1csc(NC2C(C(=O)OC)=C(C)NC(C)C2(C(=O)OC)c2ccccc2)n1
InChIInChI=1S/C23H27N3O6S/c1-6-32-19(27)16-12-33-22(25-16)26-18-17(20(28)30-4)13(2)24-14(3)23(18,21(29)31-5)15-10-8-7-9-11-15/h7-12,14,18,24H,6H2,1-5H3,(H,25,26)
InChIKeyQKPRYZAXMIBRCF-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.65
Rot. Bonds7

About dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296486) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID21296486
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Namedimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1csc(NC2C(C(=O)OC)=C(C)NC(C)C2(C(=O)OC)c2ccccc2)n1
InChIInChI=1S/C23H27N3O6S/c1-6-32-19(27)16-12-33-22(25-16)26-18-17(20(28)30-4)13(2)24-14(3)23(18,21(29)31-5)15-10-8-7-9-11-15/h7-12,14,18,24H,6H2,1-5H3,(H,25,26)
InChIKeyQKPRYZAXMIBRCF-UHFFFAOYSA-N
XLogP2.65
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296486) is dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)c1csc(NC2C(C(=O)OC)=C(C)NC(C)C2(C(=O)OC)c2ccccc2)n1.
What is the InChIKey of dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is QKPRYZAXMIBRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-6-32-19(27)16-12-33-22(25-16)26-18-17(20(28)30-4)13(2)24-14(3)23(18,21(29)31-5)15-10-8-7-9-11-15/h7-12,14,18,24H,6H2,1-5H3,(H,25,26).
What are the key properties of dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 473.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-3-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).