N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide

C26H30N4O2S — CID 46544617

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C26H30N4O2S/c1-16(22-13-18-9-10-20(22)12-18)28-24(31)17(2)33-26-29-23-8-4-3-7-21(23)25(32)30(26)15-19-6-5-11-27-14-19/h3-8,11,14,16-18,20,22H,9-10,12-13,15H2,1-2H3,(H,28,31)
InChIKeyMRUODIUNXWCBPT-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.26
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 46544617) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
PubChem CID46544617
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C26H30N4O2S/c1-16(22-13-18-9-10-20(22)12-18)28-24(31)17(2)33-26-29-23-8-4-3-7-21(23)25(32)30(26)15-19-6-5-11-27-14-19/h3-8,11,14,16-18,20,22H,9-10,12-13,15H2,1-2H3,(H,28,31)
InChIKeyMRUODIUNXWCBPT-UHFFFAOYSA-N
XLogP4.26
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 46625010
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 51236261
N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 55470443
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7227448
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 42974950
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide
CID 3442015
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 46672895
N-cyclopentyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3918372
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98408495
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide (CID 46544617) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is MRUODIUNXWCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-16(22-13-18-9-10-20(22)12-18)28-24(31)17(2)33-26-29-23-8-4-3-7-21(23)25(32)30(26)15-19-6-5-11-27-14-19/h3-8,11,14,16-18,20,22H,9-10,12-13,15H2,1-2H3,(H,28,31).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 462.62 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46544617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).