N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C28H30N4O2S — CID 46672895

IUPACN-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-19(2)15-21-10-12-23(13-11-21)20(3)30-26(33)18-35-28-31-25-9-5-4-8-24(25)27(34)32(28)17-22-7-6-14-29-16-22/h4-14,16,19-20H,15,17-18H2,1-3H3,(H,30,33)
InChIKeyRPIXXGCIHQQEDM-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.01
Rot. Bonds9

About N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 46672895) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID46672895
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-19(2)15-21-10-12-23(13-11-21)20(3)30-26(33)18-35-28-31-25-9-5-4-8-24(25)27(34)32(28)17-22-7-6-14-29-16-22/h4-14,16,19-20H,15,17-18H2,1-3H3,(H,30,33)
InChIKeyRPIXXGCIHQQEDM-UHFFFAOYSA-N
XLogP5.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 55317908
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
N-(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 46625010
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 60594600
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407346
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46397017
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 7455033
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7210089

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 46672895) is N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide is CC(C)Cc1ccc(C(C)NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1.
What is the InChIKey of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is RPIXXGCIHQQEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-19(2)15-21-10-12-23(13-11-21)20(3)30-26(33)18-35-28-31-25-9-5-4-8-24(25)27(34)32(28)17-22-7-6-14-29-16-22/h4-14,16,19-20H,15,17-18H2,1-3H3,(H,30,33).
What are the key properties of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 486.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46672895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).