N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C28H26N4O2S — CID 55466922

IUPACN-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H26N4O2S/c1-28(2,3)31(18-21-9-5-4-6-10-21)25(33)19-35-27-30-24-12-8-7-11-23(24)26(34)32(27)22-15-13-20(17-29)14-16-22/h4-16H,18-19H2,1-3H3
InChIKeyCRWDJVTUSDFVGQ-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.18
Rot. Bonds6

About N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 55466922) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID55466922
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC NameN-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H26N4O2S/c1-28(2,3)31(18-21-9-5-4-6-10-21)25(33)19-35-27-30-24-12-8-7-11-23(24)26(34)32(27)22-15-13-20(17-29)14-16-22/h4-16H,18-19H2,1-3H3
InChIKeyCRWDJVTUSDFVGQ-UHFFFAOYSA-N
XLogP5.18
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 52541636
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 46664767
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51283542
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 24562815
4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile
CID 46664655
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 55466922) is N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CRWDJVTUSDFVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-28(2,3)31(18-21-9-5-4-6-10-21)25(33)19-35-27-30-24-12-8-7-11-23(24)26(34)32(27)22-15-13-20(17-29)14-16-22/h4-16H,18-19H2,1-3H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 482.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 55466922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).