4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

C25H23N5O2S — CID 135546182

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nc(C)cs2)cc1
InChIInChI=1S/C25H23N5O2S/c1-4-11-30(14-18-5-10-22-21(12-18)25(32)29-17(3)28-22)20-8-6-19(7-9-20)24(31)26-13-23-27-16(2)15-33-23/h1,5-10,12,15H,11,13-14H2,2-3H3,(H,26,31)(H,28,29,32)
InChIKeyUCKDGEFFRUDLGD-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.57
Rot. Bonds7

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 135546182) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID135546182
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nc(C)cs2)cc1
InChIInChI=1S/C25H23N5O2S/c1-4-11-30(14-18-5-10-22-21(12-18)25(32)29-17(3)28-22)20-8-6-19(7-9-20)24(31)26-13-23-27-16(2)15-33-23/h1,5-10,12,15H,11,13-14H2,2-3H3,(H,26,31)(H,28,29,32)
InChIKeyUCKDGEFFRUDLGD-UHFFFAOYSA-N
XLogP3.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 70694239
3-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
CID 2104885
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-N-thiazol-5-ylmethyl-benzamide
CID 135430777
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-thiazol-2-ylmethyl-benzamide
CID 135474702
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-thiazol-4-ylmethyl-benzamide
CID 135474703
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-thiazol-5-ylmethyl-benzamide
CID 135517470
4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-N-thiazol-2-ylmethyl-benzamide
CID 135517500
3-(4-acetylphenyl)-2-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-4(3H)-quinazolinone
CID 11842432
2-[(Dimethylamino)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-one
CID 2086939
2-[[2-(4-Methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(7-methyloctyl)quinazolin-4-one
CID 2440477
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 3215394

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (CID 135546182) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nc(C)cs2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The InChIKey is UCKDGEFFRUDLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-4-11-30(14-18-5-10-22-21(12-18)25(32)29-17(3)28-22)20-8-6-19(7-9-20)24(31)26-13-23-27-16(2)15-33-23/h1,5-10,12,15H,11,13-14H2,2-3H3,(H,26,31)(H,28,29,32).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 457.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 135546182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).