N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C25H23N3O2S — CID 135910063

IUPACN-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCSCc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C25H23N3O2S/c1-31-17-19-11-13-20(14-12-19)25(30)28(15-18-7-3-2-4-8-18)16-23-26-22-10-6-5-9-21(22)24(29)27-23/h2-14H,15-17H2,1H3,(H,26,27,29)
InChIKeySUILLUGVTWHGIB-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.63
Rot. Bonds7

About N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135910063) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135910063
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCSCc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C25H23N3O2S/c1-31-17-19-11-13-20(14-12-19)25(30)28(15-18-7-3-2-4-8-18)16-23-26-22-10-6-5-9-21(22)24(29)27-23/h2-14H,15-17H2,1H3,(H,26,27,29)
InChIKeySUILLUGVTWHGIB-UHFFFAOYSA-N
XLogP4.63
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821232
N-benzyl-6-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-3-carboxamide
CID 135697704
N-benzyl-3,4-dimethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738075
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738108
N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135875437
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
N-benzyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478220
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
3-chloro-N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135429004
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 135417617
N-[(4-chlorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135429053

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135910063) is N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CSCc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is SUILLUGVTWHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-31-17-19-11-13-20(14-12-19)25(30)28(15-18-7-3-2-4-8-18)16-23-26-22-10-6-5-9-21(22)24(29)27-23/h2-14H,15-17H2,1H3,(H,26,27,29).
What are the key properties of N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 429.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135910063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).