N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H19F2N5O3S — CID 42977837

IUPACN,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H19F2N5O3S/c24-22(25)33-17-9-7-16(8-10-17)30-21(32)18-5-1-2-6-19(18)28-23(30)34-15-20(31)29(13-3-11-26)14-4-12-27/h1-2,5-10,22H,3-4,13-15H2
InChIKeyLNLSLKSTBNWFFN-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.74
Rot. Bonds10

About N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 42977837) has the molecular formula C23H19F2N5O3S and a molecular weight of 483.50 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID42977837
Molecular FormulaC23H19F2N5O3S
Molecular Weight483.50 g/mol
Exact Mass483.12
IUPAC NameN,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H19F2N5O3S/c24-22(25)33-17-9-7-16(8-10-17)30-21(32)18-5-1-2-6-19(18)28-23(30)34-15-20(31)29(13-3-11-26)14-4-12-27/h1-2,5-10,22H,3-4,13-15H2
InChIKeyLNLSLKSTBNWFFN-UHFFFAOYSA-N
XLogP3.74
TPSA112.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
CID 7503607
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
CID 3903373
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16503956
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 42977837) is N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is N#CCCN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LNLSLKSTBNWFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3S/c24-22(25)33-17-9-7-16(8-10-17)30-21(32)18-5-1-2-6-19(18)28-23(30)34-15-20(31)29(13-3-11-26)14-4-12-27/h1-2,5-10,22H,3-4,13-15H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 483.50 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42977837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).