3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate

C23H37N3O3S — CID 174632478

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(c1csc(C2CCNCC2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C18H27N3OS.C5H10O2/c22-18(21-11-3-5-13-4-1-2-6-16(13)21)15-12-23-17(20-15)14-7-9-19-10-8-14;1-5(2,3)7-4-6/h12-14,16,19H,1-11H2;4H,1-3H3
InChIKeyKWQURAUMQDVEHH-UHFFFAOYSA-N
MW435.63 g/mol
LogP4.36
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate (PubChem CID 174632478) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate
PubChem CID174632478
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(c1csc(C2CCNCC2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C18H27N3OS.C5H10O2/c22-18(21-11-3-5-13-4-1-2-6-16(13)21)15-12-23-17(20-15)14-7-9-19-10-8-14;1-5(2,3)7-4-6/h12-14,16,19H,1-11H2;4H,1-3H3
InChIKeyKWQURAUMQDVEHH-UHFFFAOYSA-N
XLogP4.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate with MolForge

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Related Compounds

(2-methylpiperidin-1-yl)-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 3875834
(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 66887064
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-[1-(cyclohexylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 66887045
tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol
CID 174750957
1-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 66886893
(3-methylpiperidin-1-yl)-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 3503776
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 138048505
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone
CID 58924892
[(2S)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215370
[(2R)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215368
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 94589806

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate (CID 174632478) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate is CC(C)(C)OC=O.O=C(c1csc(C2CCNCC2)n1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate?
The InChIKey is KWQURAUMQDVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.C5H10O2/c22-18(21-11-3-5-13-4-1-2-6-16(13)21)15-12-23-17(20-15)14-7-9-19-10-8-14;1-5(2,3)7-4-6/h12-14,16,19H,1-11H2;4H,1-3H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate has a molecular weight of 435.63 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate is sourced from PubChem (CID 174632478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).