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

C24H21N5O2S — CID 135474702

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nccs2)cc1
InChIInChI=1S/C24H21N5O2S/c1-3-11-29(15-17-4-9-21-20(13-17)24(31)28-16(2)27-21)19-7-5-18(6-8-19)23(30)26-14-22-25-10-12-32-22/h1,4-10,12-13H,11,14-15H2,2H3,(H,26,30)(H,27,28,31)
InChIKeyKZLJKKYKXIDXME-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-2-ylmethyl)benzamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-ylmethyl)benzamide (PubChem CID 135474702) 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-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-ylmethyl)benzamide
PubChem CID135474702
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-2-ylmethyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nccs2)cc1
InChIInChI=1S/C24H21N5O2S/c1-3-11-29(15-17-4-9-21-20(13-17)24(31)28-16(2)27-21)19-7-5-18(6-8-19)23(30)26-14-22-25-10-12-32-22/h1,4-10,12-13H,11,14-15H2,2H3,(H,26,30)(H,27,28,31)
InChIKeyKZLJKKYKXIDXME-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'}

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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-2-ylmethyl)benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-ylmethyl)benzamide (CID 135474702) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-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-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-ylmethyl)benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2nccs2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-ylmethyl)benzamide?
The InChIKey is KZLJKKYKXIDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-3-11-29(15-17-4-9-21-20(13-17)24(31)28-16(2)27-21)19-7-5-18(6-8-19)23(30)26-14-22-25-10-12-32-22/h1,4-10,12-13H,11,14-15H2,2H3,(H,26,30)(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-2-ylmethyl)benzamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(1,3-thiazol-2-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-2-ylmethyl)benzamide is sourced from PubChem (CID 135474702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).