2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C23H26N4O3S — CID 3239265

IUPAC2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NCc1cccnc1
InChIInChI=1S/C23H26N4O3S/c1-2-20(21(28)25-14-16-7-5-11-24-13-16)31-23-26-19-10-4-3-9-18(19)22(29)27(23)15-17-8-6-12-30-17/h3-5,7,9-11,13,17,20H,2,6,8,12,14-15H2,1H3,(H,25,28)
InChIKeyWOFZGKFWGMBOIF-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.16
Rot. Bonds8

About 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide

2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 3239265) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID3239265
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NCc1cccnc1
InChIInChI=1S/C23H26N4O3S/c1-2-20(21(28)25-14-16-7-5-11-24-13-16)31-23-26-19-10-4-3-9-18(19)22(29)27(23)15-17-8-6-12-30-17/h3-5,7,9-11,13,17,20H,2,6,8,12,14-15H2,1H3,(H,25,28)
InChIKeyWOFZGKFWGMBOIF-UHFFFAOYSA-N
XLogP3.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide with MolForge

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Related Compounds

3-(2-Methoxyethyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2081424
N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2469944
2-({3-[2-(4-morpholinyl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}thio)-N-(3-pyridinylmethyl)butanamide
CID 2937604
3-(1-Methoxypropan-2-yl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3919206
N-(ethylcarbamoyl)-2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylpropanamide
CID 16286942
2-[4-Oxo-3-(2-pyridin-2-ylethyl)quinazolin-2-yl]sulfanylacetohydrazide
CID 127049944
N-(4-fluorophenyl)-2-[4-oxo-3-(2-pyridin-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 127051441
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135414709
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135480929
N'-[2-[4-oxo-3-(2-pyridin-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]propanehydrazide
CID 162643455
4(3H)-Quinazolinone, 3-ethyl-2-((2-pyridinylmethyl)thio)-
CID 3088196
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2126251

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 3239265) is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide is CCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NCc1cccnc1.
What is the InChIKey of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is WOFZGKFWGMBOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-20(21(28)25-14-16-7-5-11-24-13-16)31-23-26-19-10-4-3-9-18(19)22(29)27(23)15-17-8-6-12-30-17/h3-5,7,9-11,13,17,20H,2,6,8,12,14-15H2,1H3,(H,25,28).
What are the key properties of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 438.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 3239265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).