N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide

C25H30N4O4S — CID 6616460

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(NCC3CCCO3)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H30N4O4S/c1-31-21-10-9-17(14-22(21)32-2)11-12-26-23(30)16-34-25-28-20-8-4-3-7-19(20)24(29-25)27-15-18-6-5-13-33-18/h3-4,7-10,14,18H,5-6,11-13,15-16H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyACQVNPDYNQORPC-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.69
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide (PubChem CID 6616460) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
PubChem CID6616460
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(NCC3CCCO3)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H30N4O4S/c1-31-21-10-9-17(14-22(21)32-2)11-12-26-23(30)16-34-25-28-20-8-4-3-7-19(20)24(29-25)27-15-18-6-5-13-33-18/h3-4,7-10,14,18H,5-6,11-13,15-16H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyACQVNPDYNQORPC-UHFFFAOYSA-N
XLogP3.69
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 98191555
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 6616434
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 17412559
N-[(2S)-butan-2-yl]-2-[4-[[(2S)-oxolan-2-yl]methylamino]quinazolin-2-yl]sulfanylacetamide
CID 129359941
N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 119103714
ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate
CID 3592298
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 7223501
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 2983601

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide (CID 6616460) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc(NCC3CCCO3)c3ccccc3n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is ACQVNPDYNQORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-31-21-10-9-17(14-22(21)32-2)11-12-26-23(30)16-34-25-28-20-8-4-3-7-19(20)24(29-25)27-15-18-6-5-13-33-18/h3-4,7-10,14,18H,5-6,11-13,15-16H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 482.61 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6616460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).