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

C28H37N3O2S — CID 66886893

IUPAC1-[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
SMILESCCC(C(=O)N1CCC(c2nc(C(=O)N3CCCC4CCCCC43)cs2)CC1)c1ccccc1
InChIInChI=1S/C28H37N3O2S/c1-2-23(20-9-4-3-5-10-20)27(32)30-17-14-22(15-18-30)26-29-24(19-34-26)28(33)31-16-8-12-21-11-6-7-13-25(21)31/h3-5,9-10,19,21-23,25H,2,6-8,11-18H2,1H3
InChIKeyQKXKDIAWHUYNER-UHFFFAOYSA-N
MW479.69 g/mol
LogP5.84
Rot. Bonds5

About 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

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 (PubChem CID 66886893) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66886893
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name1-[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
SMILESCCC(C(=O)N1CCC(c2nc(C(=O)N3CCCC4CCCCC43)cs2)CC1)c1ccccc1
InChIInChI=1S/C28H37N3O2S/c1-2-23(20-9-4-3-5-10-20)27(32)30-17-14-22(15-18-30)26-29-24(19-34-26)28(33)31-16-8-12-21-11-6-7-13-25(21)31/h3-5,9-10,19,21-23,25H,2,6-8,11-18H2,1H3
InChIKeyQKXKDIAWHUYNER-UHFFFAOYSA-N
XLogP5.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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

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
[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-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate
CID 174632478
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-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
[(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
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(1-phenylpropyl)pyrrolidin-1-yl]methanone
CID 120627587
2-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 126833573
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 4584766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(=O)N1CCC(c2nc(C(=O)N3CCCC4CCCCC43)cs2)CC1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is QKXKDIAWHUYNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-2-23(20-9-4-3-5-10-20)27(32)30-17-14-22(15-18-30)26-29-24(19-34-26)28(33)31-16-8-12-21-11-6-7-13-25(21)31/h3-5,9-10,19,21-23,25H,2,6-8,11-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 479.69 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66886893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).