1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol

C16H21N3O3S — CID 167284408

IUPAC1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol
SMILES[H]N=S1(=O)CCN(C(O)Cc2ccnc3cc(OC)ccc23)CC1
InChIInChI=1S/C16H21N3O3S/c1-22-13-2-3-14-12(4-5-18-15(14)11-13)10-16(20)19-6-8-23(17,21)9-7-19/h2-5,11,16-17,20H,6-10H2,1H3
InChIKeyKGKMGWCPTLVRCZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.47
Rot. Bonds4

About 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol

1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol (PubChem CID 167284408) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol
PubChem CID167284408
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol
SMILES[H]N=S1(=O)CCN(C(O)Cc2ccnc3cc(OC)ccc23)CC1
InChIInChI=1S/C16H21N3O3S/c1-22-13-2-3-14-12(4-5-18-15(14)11-13)10-16(20)19-6-8-23(17,21)9-7-19/h2-5,11,16-17,20H,6-10H2,1H3
InChIKeyKGKMGWCPTLVRCZ-UHFFFAOYSA-N
XLogP1.47
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-methoxyquinolin-4-yl)-1-thiomorpholin-4-ylethanone
CID 157041033
2-imino-6-(7-methoxyquinolin-4-yl)-2λ6-thia-6-azaspiro[3.3]heptane 2-oxide
CID 166561971
4,7-dimethoxyquinoline
CID 20743716
tert-butyl-[[1-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-2-yl]methyl]carbamic acid
CID 68748239
methyl 2-[(7-methoxyquinolin-4-yl)methylamino]-2-methylpropanoate
CID 59694298
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
[1-[8-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 68743893
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(7-methoxyquinolin-4-yl)sulfanylethanone
CID 176571803
2-[1-(7-methoxyquinolin-4-yl)piperidin-4-yl]ethanol
CID 177345975
1-(7-methoxyquinolin-4-yl)-3-(6-methyl-2-pyridinyl)propan-2-one
CID 159457139
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
7-methoxy-4-[4-[1-(sulfinoamino)ethyl]phenyl]quinoline
CID 155100032

Frequently Asked Questions

What is the IUPAC name of 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol (CID 167284408) is 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol is [H]N=S1(=O)CCN(C(O)Cc2ccnc3cc(OC)ccc23)CC1.
What is the InChIKey of 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol?
The InChIKey is KGKMGWCPTLVRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-22-13-2-3-14-12(4-5-18-15(14)11-13)10-16(20)19-6-8-23(17,21)9-7-19/h2-5,11,16-17,20H,6-10H2,1H3.
What are the key properties of 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol?
1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol has a molecular weight of 335.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-(7-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 167284408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).