ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate

C27H25N5O3S — CID 3622258

IUPACethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H25N5O3S/c1-3-35-27(34)18-10-13-31(14-11-18)24-20(26(33)32-12-6-7-17(2)23(32)30-24)15-19(16-28)25-29-21-8-4-5-9-22(21)36-25/h4-9,12,15,18H,3,10-11,13-14H2,1-2H3
InChIKeyQAFWNXDGLHFYON-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.46
Rot. Bonds5

About ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 3622258) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID3622258
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Nameethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H25N5O3S/c1-3-35-27(34)18-10-13-31(14-11-18)24-20(26(33)32-12-6-7-17(2)23(32)30-24)15-19(16-28)25-29-21-8-4-5-9-22(21)36-25/h4-9,12,15,18H,3,10-11,13-14H2,1-2H3
InChIKeyQAFWNXDGLHFYON-UHFFFAOYSA-N
XLogP4.46
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
CID 4552995
ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
CID 6172260
methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 3473382
1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 3579348
ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
CID 3789116
ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
CID 3767537
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3732287
ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700964
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
2-cyano-N-methyl-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3839007

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate (CID 3622258) is ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is QAFWNXDGLHFYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-3-35-27(34)18-10-13-31(14-11-18)24-20(26(33)32-12-6-7-17(2)23(32)30-24)15-19(16-28)25-29-21-8-4-5-9-22(21)36-25/h4-9,12,15,18H,3,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3622258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).