N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

C25H35N3O2S — CID 122169820

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1
InChIInChI=1S/C25H35N3O2S/c1-19-26-23(20-10-4-3-5-11-20)24(31-19)25(29)28(16-9-17-30-2)18-21-12-8-15-27-14-7-6-13-22(21)27/h3-5,10-11,21-22H,6-9,12-18H2,1-2H3/t21-,22+/m0/s1
InChIKeyVCJUFJHEDNZFJQ-FCHUYYIVSA-N
MW441.64 g/mol
LogP4.86
Rot. Bonds8

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 122169820) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
PubChem CID122169820
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1
InChIInChI=1S/C25H35N3O2S/c1-19-26-23(20-10-4-3-5-11-20)24(31-19)25(29)28(16-9-17-30-2)18-21-12-8-15-27-14-7-6-13-22(21)27/h3-5,10-11,21-22H,6-9,12-18H2,1-2H3/t21-,22+/m0/s1
InChIKeyVCJUFJHEDNZFJQ-FCHUYYIVSA-N
XLogP4.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide (CID 122169820) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is VCJUFJHEDNZFJQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-19-26-23(20-10-4-3-5-11-20)24(31-19)25(29)28(16-9-17-30-2)18-21-12-8-15-27-14-7-6-13-22(21)27/h3-5,10-11,21-22H,6-9,12-18H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 441.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122169820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).