N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C26H29N3O4S — CID 55526101

IUPACN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)C2CC2)cc1
InChIInChI=1S/C26H29N3O4S/c1-32-19-12-10-18(11-13-19)24(17-8-9-17)28-23(30)16-34-26-27-22-7-3-2-6-21(22)25(31)29(26)15-20-5-4-14-33-20/h2-3,6-7,10-13,17,20,24H,4-5,8-9,14-16H2,1H3,(H,28,30)
InChIKeyUPZVVGSVAITADR-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.94
Rot. Bonds9

About N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 55526101) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID55526101
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)C2CC2)cc1
InChIInChI=1S/C26H29N3O4S/c1-32-19-12-10-18(11-13-19)24(17-8-9-17)28-23(30)16-34-26-27-22-7-3-2-6-21(22)25(31)29(26)15-20-5-4-14-33-20/h2-3,6-7,10-13,17,20,24H,4-5,8-9,14-16H2,1H3,(H,28,30)
InChIKeyUPZVVGSVAITADR-UHFFFAOYSA-N
XLogP3.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

N-(1-cyclopropylethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 51215577
N-[(2S)-3-methylbutan-2-yl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869030
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 8581829
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41290913
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
N-(cyclopropylcarbamoyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7868979

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 55526101) is N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is COc1ccc(C(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is UPZVVGSVAITADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-32-19-12-10-18(11-13-19)24(17-8-9-17)28-23(30)16-34-26-27-22-7-3-2-6-21(22)25(31)29(26)15-20-5-4-14-33-20/h2-3,6-7,10-13,17,20,24H,4-5,8-9,14-16H2,1H3,(H,28,30).
What are the key properties of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 479.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 55526101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).