[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine

C16H27N3S — CID 102728727

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine
SMILESCCCc1nc(N2CCC[C@H]3CCCC[C@H]32)sc1CN
InChIInChI=1S/C16H27N3S/c1-2-6-13-15(11-17)20-16(18-13)19-10-5-8-12-7-3-4-9-14(12)19/h12,14H,2-11,17H2,1H3/t12-,14-/m1/s1
InChIKeyKEVFXGUSVHGTBL-TZMCWYRMSA-N
MW293.48 g/mol
LogP3.71
Rot. Bonds4

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine (PubChem CID 102728727) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine
PubChem CID102728727
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine
SMILESCCCc1nc(N2CCC[C@H]3CCCC[C@H]32)sc1CN
InChIInChI=1S/C16H27N3S/c1-2-6-13-15(11-17)20-16(18-13)19-10-5-8-12-7-3-4-9-14(12)19/h12,14H,2-11,17H2,1H3/t12-,14-/m1/s1
InChIKeyKEVFXGUSVHGTBL-TZMCWYRMSA-N
XLogP3.71
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine with MolForge

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Related Compounds

[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 65322070
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 65322355
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 102728705
[4-ethyl-2-(2-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 62765484
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
[2-(4-tert-butylpiperidin-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 62767664
[2-(2-ethylazepan-1-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 107510725
N-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]ethanamine
CID 79382698
[2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 62766388
[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 115562457
[2-(4-methylsulfonylpiperazin-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 63002607
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-propyl-1,3-thiazol-5-yl]methanamine
CID 104961227

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine (CID 102728727) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine is CCCc1nc(N2CCC[C@H]3CCCC[C@H]32)sc1CN.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine?
The InChIKey is KEVFXGUSVHGTBL-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H27N3S/c1-2-6-13-15(11-17)20-16(18-13)19-10-5-8-12-7-3-4-9-14(12)19/h12,14H,2-11,17H2,1H3/t12-,14-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine has a molecular weight of 293.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 102728727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).