3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

C20H16FN5O2S — CID 135971097

IUPAC3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN5O2S/c1-25(11-17-23-15-5-3-2-4-14(15)18(27)24-17)19(28)16-10-22-20(29)26(16)13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,22,29)(H,23,24,27)
InChIKeyAAZCPONFFUAJEO-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.18
Rot. Bonds4

About 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 135971097) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID135971097
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN5O2S/c1-25(11-17-23-15-5-3-2-4-14(15)18(27)24-17)19(28)16-10-22-20(29)26(16)13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,22,29)(H,23,24,27)
InChIKeyAAZCPONFFUAJEO-UHFFFAOYSA-N
XLogP3.18
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135549167
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135941989
N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135570319
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
(2R)-2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135939340
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 135899747
N,2,5-trimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 135877066
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
5-acetamido-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135886880
7-chloro-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135767538
1-methyl-3-(2-methylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135687276

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 135971097) is 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is AAZCPONFFUAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-25(11-17-23-15-5-3-2-4-14(15)18(27)24-17)19(28)16-10-22-20(29)26(16)13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,22,29)(H,23,24,27).
What are the key properties of 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 135971097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).