5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid

C23H19N5O3S — CID 176865150

IUPAC5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2scnc2C(=O)O)c2nc(-c3ccc(C#N)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C23H19N5O3S/c1-12-8-16(13(2)26-21-19(23(30)31)25-11-32-21)18-17(9-12)22(29)28(3)20(27-18)15-6-4-14(10-24)5-7-15/h4-9,11,13,26H,1-3H3,(H,30,31)/t13-/m1/s1
InChIKeyFHKRGMXWHJNVPB-CYBMUJFWSA-N
MW445.50 g/mol
LogP4.11
Rot. Bonds5

About 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid

5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 176865150) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID176865150
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2scnc2C(=O)O)c2nc(-c3ccc(C#N)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C23H19N5O3S/c1-12-8-16(13(2)26-21-19(23(30)31)25-11-32-21)18-17(9-12)22(29)28(3)20(27-18)15-6-4-14(10-24)5-7-15/h4-9,11,13,26H,1-3H3,(H,30,31)/t13-/m1/s1
InChIKeyFHKRGMXWHJNVPB-CYBMUJFWSA-N
XLogP4.11
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864722
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865061
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864792
6-chloro-3-[[(1R)-1-[2-(3-hydroxyphenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155127
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[4-(tetrazol-1-yl)phenyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864219
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 169154948
3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 169154911

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid (CID 176865150) is 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1cc([C@@H](C)Nc2scnc2C(=O)O)c2nc(-c3ccc(C#N)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FHKRGMXWHJNVPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-12-8-16(13(2)26-21-19(23(30)31)25-11-32-21)18-17(9-12)22(29)28(3)20(27-18)15-6-4-14(10-24)5-7-15/h4-9,11,13,26H,1-3H3,(H,30,31)/t13-/m1/s1.
What are the key properties of 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 445.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 176865150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).