4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole

C12H18ClN3S — CID 83156856

IUPAC4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole
SMILESCN1CCCC2CN(c3nc(Cl)cs3)CCC21
InChIInChI=1S/C12H18ClN3S/c1-15-5-2-3-9-7-16(6-4-10(9)15)12-14-11(13)8-17-12/h8-10H,2-7H2,1H3
InChIKeyWYSFHLMCPXSWLA-UHFFFAOYSA-N
MW271.82 g/mol
LogP2.72
Rot. Bonds1

About 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole

4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole (PubChem CID 83156856) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole
PubChem CID83156856
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole
SMILESCN1CCCC2CN(c3nc(Cl)cs3)CCC21
InChIInChI=1S/C12H18ClN3S/c1-15-5-2-3-9-7-16(6-4-10(9)15)12-14-11(13)8-17-12/h8-10H,2-7H2,1H3
InChIKeyWYSFHLMCPXSWLA-UHFFFAOYSA-N
XLogP2.72
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole?
The IUPAC name of 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole (CID 83156856) is 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole?
The canonical SMILES for 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole is CN1CCCC2CN(c3nc(Cl)cs3)CCC21.
What is the InChIKey of 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole?
The InChIKey is WYSFHLMCPXSWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-15-5-2-3-9-7-16(6-4-10(9)15)12-14-11(13)8-17-12/h8-10H,2-7H2,1H3.
What are the key properties of 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole?
4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole has a molecular weight of 271.82 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole is sourced from PubChem (CID 83156856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).