N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C21H20N8O3S — CID 135706230

IUPACN-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C21H20N8O3S/c1-28(11-17-23-16-6-4-3-5-15(16)19(31)24-17)20(32)13-7-9-14(10-8-13)22-18(30)12-33-21-25-26-27-29(21)2/h3-10H,11-12H2,1-2H3,(H,22,30)(H,23,24,31)
InChIKeyAZEWCXSZOKFQAQ-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.45
Rot. Bonds7

About N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135706230) has the molecular formula C21H20N8O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135706230
Molecular FormulaC21H20N8O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC NameN-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C21H20N8O3S/c1-28(11-17-23-16-6-4-3-5-15(16)19(31)24-17)20(32)13-7-9-14(10-8-13)22-18(30)12-33-21-25-26-27-29(21)2/h3-10H,11-12H2,1-2H3,(H,22,30)(H,23,24,31)
InChIKeyAZEWCXSZOKFQAQ-UHFFFAOYSA-N
XLogP1.45
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135706230) is N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1.
What is the InChIKey of N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is AZEWCXSZOKFQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3S/c1-28(11-17-23-16-6-4-3-5-15(16)19(31)24-17)20(32)13-7-9-14(10-8-13)22-18(30)12-33-21-25-26-27-29(21)2/h3-10H,11-12H2,1-2H3,(H,22,30)(H,23,24,31).
What are the key properties of N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 464.51 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135706230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).