8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine

C18H22BrN3OS — CID 133284015

IUPAC8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine
SMILESBrc1cccc2c(NCC3(N4CCOCC4)CCSC3)ccnc12
InChIInChI=1S/C18H22BrN3OS/c19-15-3-1-2-14-16(4-6-20-17(14)15)21-12-18(5-11-24-13-18)22-7-9-23-10-8-22/h1-4,6H,5,7-13H2,(H,20,21)
InChIKeyZLXFCDIDQDMMPL-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.62
Rot. Bonds4

About 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine

8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine (PubChem CID 133284015) has the molecular formula C18H22BrN3OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine.

Molecular Properties

Compound Name8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine
PubChem CID133284015
Molecular FormulaC18H22BrN3OS
Molecular Weight408.37 g/mol
Exact Mass407.07
IUPAC Name8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine
SMILESBrc1cccc2c(NCC3(N4CCOCC4)CCSC3)ccnc12
InChIInChI=1S/C18H22BrN3OS/c19-15-3-1-2-14-16(4-6-20-17(14)15)21-12-18(5-11-24-13-18)22-7-9-23-10-8-22/h1-4,6H,5,7-13H2,(H,20,21)
InChIKeyZLXFCDIDQDMMPL-UHFFFAOYSA-N
XLogP3.62
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyridin-4-amine
CID 71977840
6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
CID 87021044
4,6-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrimidin-2-amine
CID 78871065
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94202398
N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-7H-purin-6-amine
CID 94032387
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
CID 86843080
2-[(8-bromoquinolin-4-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 133447521
4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
CID 55827216
3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
CID 95582569
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine?
The IUPAC name of 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine (CID 133284015) is 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine.
What is the SMILES notation for 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine?
The canonical SMILES for 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine is Brc1cccc2c(NCC3(N4CCOCC4)CCSC3)ccnc12.
What is the InChIKey of 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine?
The InChIKey is ZLXFCDIDQDMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3OS/c19-15-3-1-2-14-16(4-6-20-17(14)15)21-12-18(5-11-24-13-18)22-7-9-23-10-8-22/h1-4,6H,5,7-13H2,(H,20,21).
What are the key properties of 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine?
8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine has a molecular weight of 408.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine is sourced from PubChem (CID 133284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).