N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine

C18H24F2N4O2S — CID 142539742

IUPACN-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
SMILESCOc1cc2ncnc(N3CCC(CCNSC(F)F)CC3)c2cc1OC
InChIInChI=1S/C18H24F2N4O2S/c1-25-15-9-13-14(10-16(15)26-2)21-11-22-17(13)24-7-4-12(5-8-24)3-6-23-27-18(19)20/h9-12,18,23H,3-8H2,1-2H3
InChIKeyWUFHDNZNRNVNPU-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.71
Rot. Bonds8

About N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine

N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine (PubChem CID 142539742) has the molecular formula C18H24F2N4O2S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound NameN-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
PubChem CID142539742
Molecular FormulaC18H24F2N4O2S
Molecular Weight398.48 g/mol
Exact Mass398.16
IUPAC NameN-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
SMILESCOc1cc2ncnc(N3CCC(CCNSC(F)F)CC3)c2cc1OC
InChIInChI=1S/C18H24F2N4O2S/c1-25-15-9-13-14(10-16(15)26-2)21-11-22-17(13)24-7-4-12(5-8-24)3-6-23-27-18(19)20/h9-12,18,23H,3-8H2,1-2H3
InChIKeyWUFHDNZNRNVNPU-UHFFFAOYSA-N
XLogP3.71
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
S-[2-[1-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]piperidin-4-yl]ethylamino]thiohydroxylamine
CID 153348949
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
CID 155100120
2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol
CID 157040643
3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one
CID 57277221
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928

Frequently Asked Questions

What is the IUPAC name of N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine?
The IUPAC name of N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine (CID 142539742) is N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine.
What is the SMILES notation for N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine?
The canonical SMILES for N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine is COc1cc2ncnc(N3CCC(CCNSC(F)F)CC3)c2cc1OC.
What is the InChIKey of N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine?
The InChIKey is WUFHDNZNRNVNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2S/c1-25-15-9-13-14(10-16(15)26-2)21-11-22-17(13)24-7-4-12(5-8-24)3-6-23-27-18(19)20/h9-12,18,23H,3-8H2,1-2H3.
What are the key properties of N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine?
N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine has a molecular weight of 398.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 142539742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).