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

C25H39N3OS — CID 66887045

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-[1-(cyclohexylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(C2CCN(CC3CCCCC3)CC2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C25H39N3OS/c29-25(28-14-6-10-20-9-4-5-11-23(20)28)22-18-30-24(26-22)21-12-15-27(16-13-21)17-19-7-2-1-3-8-19/h18-21,23H,1-17H2
InChIKeyTXMRHEIMAWGRAE-UHFFFAOYSA-N
MW429.67 g/mol
LogP5.70
Rot. Bonds4

About 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

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 (PubChem CID 66887045) has the molecular formula C25H39N3OS and a molecular weight of 429.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-[1-(cyclohexylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
PubChem CID66887045
Molecular FormulaC25H39N3OS
Molecular Weight429.67 g/mol
Exact Mass429.28
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-[1-(cyclohexylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(C2CCN(CC3CCCCC3)CC2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C25H39N3OS/c29-25(28-14-6-10-20-9-4-5-11-23(20)28)22-18-30-24(26-22)21-12-15-27(16-13-21)17-19-7-2-1-3-8-19/h18-21,23H,1-17H2
InChIKeyTXMRHEIMAWGRAE-UHFFFAOYSA-N
XLogP5.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1csc(C2CCN(CC3CCCCC3)CC2)n1)N1CCCC2CCCCC21.
What is the InChIKey of 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?
The InChIKey is TXMRHEIMAWGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3OS/c29-25(28-14-6-10-20-9-4-5-11-23(20)28)22-18-30-24(26-22)21-12-15-27(16-13-21)17-19-7-2-1-3-8-19/h18-21,23H,1-17H2.
What are the key properties of 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?
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 has a molecular weight of 429.67 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-[1-(cyclohexylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 66887045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).