N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C21H18N6O4S — CID 135590069

IUPACN-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H18N6O4S/c1-27-18(9-22-19(28)12-6-7-15-16(8-12)31-11-30-15)25-26-21(27)32-10-17-23-14-5-3-2-4-13(14)20(29)24-17/h2-8H,9-11H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyRZRRLLHQRWNSQE-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.00
Rot. Bonds6

About N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 135590069) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID135590069
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC NameN-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H18N6O4S/c1-27-18(9-22-19(28)12-6-7-15-16(8-12)31-11-30-15)25-26-21(27)32-10-17-23-14-5-3-2-4-13(14)20(29)24-17/h2-8H,9-11H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyRZRRLLHQRWNSQE-UHFFFAOYSA-N
XLogP2.00
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 135438733
4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135410570
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3899666
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3916156
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 1021814
2-fluoro-N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135425400
2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135879026
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 66689329
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3885112
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 135590069) is N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RZRRLLHQRWNSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-27-18(9-22-19(28)12-6-7-15-16(8-12)31-11-30-15)25-26-21(27)32-10-17-23-14-5-3-2-4-13(14)20(29)24-17/h2-8H,9-11H2,1H3,(H,22,28)(H,23,24,29).
What are the key properties of N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).