N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H21FN4O2S — CID 4819488

IUPACN-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)CCCCC1
InChIInChI=1S/C23H21FN4O2S/c24-17-9-3-5-11-19(17)28-21(30)16-8-2-4-10-18(16)26-22(28)31-14-20(29)27-23(15-25)12-6-1-7-13-23/h2-5,8-11H,1,6-7,12-14H2,(H,27,29)
InChIKeyWCRKJLAEEWDZNI-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.96
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4819488) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4819488
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)CCCCC1
InChIInChI=1S/C23H21FN4O2S/c24-17-9-3-5-11-19(17)28-21(30)16-8-2-4-10-18(16)26-22(28)31-14-20(29)27-23(15-25)12-6-1-7-13-23/h2-5,8-11H,1,6-7,12-14H2,(H,27,29)
InChIKeyWCRKJLAEEWDZNI-UHFFFAOYSA-N
XLogP3.96
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 4822981
N-(1-cyanocyclopentyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41408654
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 31178430
N-(cyclohexylmethyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588869
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
N-ethyl-2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491356
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N,N-dimethylacetamide
CID 9491359
(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
CID 41101622
2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 42980258
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2098057

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4819488) is N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WCRKJLAEEWDZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-17-9-3-5-11-19(17)28-21(30)16-8-2-4-10-18(16)26-22(28)31-14-20(29)27-23(15-25)12-6-1-7-13-23/h2-5,8-11H,1,6-7,12-14H2,(H,27,29).
What are the key properties of N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 436.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4819488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).