4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one

C14H12ClN3OS — CID 106380091

IUPAC4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2ccc(Cl)c3cccnc23)cs1
InChIInChI=1S/C14H12ClN3OS/c15-12-4-3-9(13-11(12)2-1-5-17-13)6-16-7-10-8-20-14(19)18-10/h1-5,8,16H,6-7H2,(H,18,19)
InChIKeyNXTDNDXKUZBACM-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.93
Rot. Bonds4

About 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380091) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380091
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2ccc(Cl)c3cccnc23)cs1
InChIInChI=1S/C14H12ClN3OS/c15-12-4-3-9(13-11(12)2-1-5-17-13)6-16-7-10-8-20-14(19)18-10/h1-5,8,16H,6-7H2,(H,18,19)
InChIKeyNXTDNDXKUZBACM-UHFFFAOYSA-N
XLogP2.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloroquinolin-8-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 112617720
4-[[(2,5-dichlorophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379948
1-(5-chloroquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115697268
1-(5-chloroquinolin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 115697393
1-(5-chloroquinolin-8-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 115697462
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
5-[[(5-chloroquinolin-8-yl)methylamino]methyl]pyrrolidin-2-one
CID 115697510
N-[(5-chloroquinolin-8-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115697343
N-[(5-chloroquinolin-8-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702813
2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
CID 112617841
2-[(5-chloroquinolin-8-yl)methylamino]-N-ethylacetamide
CID 112699417
N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
CID 154864755

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380091) is 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCc2ccc(Cl)c3cccnc23)cs1.
What is the InChIKey of 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is NXTDNDXKUZBACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-12-4-3-9(13-11(12)2-1-5-17-13)6-16-7-10-8-20-14(19)18-10/h1-5,8,16H,6-7H2,(H,18,19).
What are the key properties of 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 305.79 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloroquinolin-8-yl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).