2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

C18H29Cl2N3OS — CID 119873384

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1csc(C2CCCN(C(=O)C3CC4CCCCC4N3)C2)n1.Cl.Cl
InChIInChI=1S/C18H27N3OS.2ClH/c1-12-11-23-17(19-12)14-6-4-8-21(10-14)18(22)16-9-13-5-2-3-7-15(13)20-16;;/h11,13-16,20H,2-10H2,1H3;2*1H
InChIKeySOSQGLNKBUKNBS-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.92
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119873384) has the molecular formula C18H29Cl2N3OS and a molecular weight of 406.42 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119873384
Molecular FormulaC18H29Cl2N3OS
Molecular Weight406.42 g/mol
Exact Mass405.14
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1csc(C2CCCN(C(=O)C3CC4CCCCC4N3)C2)n1.Cl.Cl
InChIInChI=1S/C18H27N3OS.2ClH/c1-12-11-23-17(19-12)14-6-4-8-21(10-14)18(22)16-9-13-5-2-3-7-15(13)20-16;;/h11,13-16,20H,2-10H2,1H3;2*1H
InChIKeySOSQGLNKBUKNBS-UHFFFAOYSA-N
XLogP3.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119873384) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is Cc1csc(C2CCCN(C(=O)C3CC4CCCCC4N3)C2)n1.Cl.Cl.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is SOSQGLNKBUKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.2ClH/c1-12-11-23-17(19-12)14-6-4-8-21(10-14)18(22)16-9-13-5-2-3-7-15(13)20-16;;/h11,13-16,20H,2-10H2,1H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 406.42 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119873384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).