3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone

C18H25N3OS — CID 66886674

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(C2CCNCC2)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C18H25N3OS/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/h6,12-14,19H,1-5,7-11H2
InChIKeyDZHRUOSWXOYHFY-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.53
Rot. Bonds2

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone (PubChem CID 66886674) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
PubChem CID66886674
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(C2CCNCC2)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C18H25N3OS/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/h6,12-14,19H,1-5,7-11H2
InChIKeyDZHRUOSWXOYHFY-UHFFFAOYSA-N
XLogP3.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone (CID 66886674) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(C2CCNCC2)n1)N1CCCC2CCCC=C21.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is DZHRUOSWXOYHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/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/h6,12-14,19H,1-5,7-11H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 331.49 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 66886674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).