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

C17H28Cl2N4OS — CID 119851684

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1csc(N2CCN(C(=O)C3CC4CCCCC4N3)CC2)n1.Cl.Cl
InChIInChI=1S/C17H26N4OS.2ClH/c1-12-11-23-17(18-12)21-8-6-20(7-9-21)16(22)15-10-13-4-2-3-5-14(13)19-15;;/h11,13-15,19H,2-10H2,1H3;2*1H
InChIKeyUOMWRNGAOJZQBH-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.86
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119851684) has the molecular formula C17H28Cl2N4OS and a molecular weight of 407.41 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119851684
Molecular FormulaC17H28Cl2N4OS
Molecular Weight407.41 g/mol
Exact Mass406.14
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1csc(N2CCN(C(=O)C3CC4CCCCC4N3)CC2)n1.Cl.Cl
InChIInChI=1S/C17H26N4OS.2ClH/c1-12-11-23-17(18-12)21-8-6-20(7-9-21)16(22)15-10-13-4-2-3-5-14(13)19-15;;/h11,13-15,19H,2-10H2,1H3;2*1H
InChIKeyUOMWRNGAOJZQBH-UHFFFAOYSA-N
XLogP2.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119894225
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
cyclohexyl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 110710911
[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110741651
[(3S)-1,1-dioxothiolan-3-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 94168144
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119884652
(4R)-1-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidin-2-one
CID 94168138
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 119270995
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119285150

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119851684) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cc1csc(N2CCN(C(=O)C3CC4CCCCC4N3)CC2)n1.Cl.Cl.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is UOMWRNGAOJZQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.2ClH/c1-12-11-23-17(18-12)21-8-6-20(7-9-21)16(22)15-10-13-4-2-3-5-14(13)19-15;;/h11,13-15,19H,2-10H2,1H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 407.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119851684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).