N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C25H22FN3O2S — CID 135857690

IUPACN-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESO=C(CCSc1ccccc1F)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22FN3O2S/c26-20-11-5-7-13-22(20)32-15-14-24(30)29(16-18-8-2-1-3-9-18)17-23-27-21-12-6-4-10-19(21)25(31)28-23/h1-13H,14-17H2,(H,27,28,31)
InChIKeyJLONISAKENNXNH-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.77
Rot. Bonds8

About N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 135857690) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
PubChem CID135857690
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC NameN-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESO=C(CCSc1ccccc1F)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22FN3O2S/c26-20-11-5-7-13-22(20)32-15-14-24(30)29(16-18-8-2-1-3-9-18)17-23-27-21-12-6-4-10-19(21)25(31)28-23/h1-13H,14-17H2,(H,27,28,31)
InChIKeyJLONISAKENNXNH-UHFFFAOYSA-N
XLogP4.77
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478220
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
N-benzyl-2-(3-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738129
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 135767267
N-[(4-chlorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135429053
N-benzyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738202
3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962235
1-[(4-fluorophenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
CID 135429162
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-benzyl-2,5-dichloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738069
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 135857690) is N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is O=C(CCSc1ccccc1F)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The InChIKey is JLONISAKENNXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c26-20-11-5-7-13-22(20)32-15-14-24(30)29(16-18-8-2-1-3-9-18)17-23-27-21-12-6-4-10-19(21)25(31)28-23/h1-13H,14-17H2,(H,27,28,31).
What are the key properties of N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 447.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-fluorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 135857690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).