ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide

C50H39N11O3S2 — CID 158152193

IUPACethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide
SMILESCCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.NC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C26H21N5O2S.C24H18N6OS/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18;25-21(31)24-29-19(14-32-24)22-28-18-11-6-10-17(15-7-2-1-3-8-15)20(18)23(30-22)27-13-16-9-4-5-12-26-16/h3-14,16H,2,15H2,1H3,(H,28,29,31);1-12,14H,13H2,(H2,25,31)(H,27,28,30)
InChIKeyFVGAWKHHMDRSMK-UHFFFAOYSA-N
MW906.07 g/mol
LogP10.13
Rot. Bonds13

About ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide

ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 158152193) has the molecular formula C50H39N11O3S2 and a molecular weight of 906.07 g/mol. Its IUPAC name is ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Nameethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID158152193
Molecular FormulaC50H39N11O3S2
Molecular Weight906.07 g/mol
Exact Mass905.27
IUPAC Nameethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide
SMILESCCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.NC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C26H21N5O2S.C24H18N6OS/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18;25-21(31)24-29-19(14-32-24)22-28-18-11-6-10-17(15-7-2-1-3-8-15)20(18)23(30-22)27-13-16-9-4-5-12-26-16/h3-14,16H,2,15H2,1H3,(H,28,29,31);1-12,14H,13H2,(H2,25,31)(H,27,28,30)
InChIKeyFVGAWKHHMDRSMK-UHFFFAOYSA-N
XLogP10.13
TPSA196.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.07
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

US20250042914, Example 20
CID 168180712
2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 25123390
Ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate
CID 51030267
4-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide
CID 51030271
Ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate
CID 67055893
2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
CID 88975537
4-[5-(1H-indol-4-yl)-2-[morpholin-4-yl(piperidin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 91171257
4-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde
CID 126518295
4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
CID 145260729
2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
CID 146299409
2-piperazin-1-ylethyl 4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]-1,3-thiazole-2-carboxylate
CID 156391493
4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 158021679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide (CID 158152193) is ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide is CCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.NC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.
What is the InChIKey of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is FVGAWKHHMDRSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S.C24H18N6OS/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18;25-21(31)24-29-19(14-32-24)22-28-18-11-6-10-17(15-7-2-1-3-8-15)20(18)23(30-22)27-13-16-9-4-5-12-26-16/h3-14,16H,2,15H2,1H3,(H,28,29,31);1-12,14H,13H2,(H2,25,31)(H,27,28,30).
What are the key properties of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide?
ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 906.07 g/mol, XLogP of 10.13, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate;4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158152193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).