2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C16H23N3OS — CID 81193537

IUPAC2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN1CCCC2CN(c3nc4c(s3)CCCC4=O)CCC21
InChIInChI=1S/C16H23N3OS/c1-18-8-3-4-11-10-19(9-7-12(11)18)16-17-15-13(20)5-2-6-14(15)21-16/h11-12H,2-10H2,1H3
InChIKeyQGYYYEWLLYTPNC-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.58
Rot. Bonds1

About 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 81193537) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID81193537
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN1CCCC2CN(c3nc4c(s3)CCCC4=O)CCC21
InChIInChI=1S/C16H23N3OS/c1-18-8-3-4-11-10-19(9-7-12(11)18)16-17-15-13(20)5-2-6-14(15)21-16/h11-12H,2-10H2,1H3
InChIKeyQGYYYEWLLYTPNC-UHFFFAOYSA-N
XLogP2.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one with MolForge

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Related Compounds

[4-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazol-5-yl]methanol
CID 81206184
[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazol-5-yl]methanol
CID 81199670
4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole
CID 83156856
2-(2,2,6-trimethylmorpholin-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976237
1-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazol-4-yl]ethanamine
CID 81206031
3-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,2,5-thiadiazole
CID 81198645
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976301
2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 79919407
4-chloro-N,N-dimethyl-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3,5-triazin-2-amine
CID 81200217
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridin-3-amine
CID 81197311
6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81200530
6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199801

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 81193537) is 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is CN1CCCC2CN(c3nc4c(s3)CCCC4=O)CCC21.
What is the InChIKey of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is QGYYYEWLLYTPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-18-8-3-4-11-10-19(9-7-12(11)18)16-17-15-13(20)5-2-6-14(15)21-16/h11-12H,2-10H2,1H3.
What are the key properties of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 305.45 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 81193537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).