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

C24H21N5O2S — CID 135474703

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cscn2)cc1
InChIInChI=1S/C24H21N5O2S/c1-3-10-29(13-17-4-9-22-21(11-17)24(31)28-16(2)27-22)20-7-5-18(6-8-20)23(30)25-12-19-14-32-15-26-19/h1,4-9,11,14-15H,10,12-13H2,2H3,(H,25,30)(H,27,28,31)
InChIKeyDYASCMVQIVJPKN-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.26
Rot. Bonds7

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

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide (PubChem CID 135474703) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide
PubChem CID135474703
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cscn2)cc1
InChIInChI=1S/C24H21N5O2S/c1-3-10-29(13-17-4-9-22-21(11-17)24(31)28-16(2)27-22)20-7-5-18(6-8-20)23(30)25-12-19-14-32-15-26-19/h1,4-9,11,14-15H,10,12-13H2,2H3,(H,25,30)(H,27,28,31)
InChIKeyDYASCMVQIVJPKN-UHFFFAOYSA-N
XLogP3.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 70694239
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4-aminobenzylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 44410419
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-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
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(4-methyl-thiazol-2-ylmethyl)-benzamide
CID 135546182
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-(5-(4-acetamido-3-(1-acetylpiperazine-4-carbonyl)benzylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 44410424
2-[(2-Amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-3-benzyl-6-methylquinazolin-4-one
CID 118711938
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-thiophen-3-ylmethyl-benzamide
CID 135525389

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide (CID 135474703) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cscn2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The InChIKey is DYASCMVQIVJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-3-10-29(13-17-4-9-22-21(11-17)24(31)28-16(2)27-22)20-7-5-18(6-8-20)23(30)25-12-19-14-32-15-26-19/h1,4-9,11,14-15H,10,12-13H2,2H3,(H,25,30)(H,27,28,31).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-4-ylmethyl)benzamide has a molecular weight of 443.53 g/mol, XLogP of 3.26, 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-(1,3-thiazol-4-ylmethyl)benzamide is sourced from PubChem (CID 135474703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).