N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C26H30F3N5O3S — CID 100818453

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n(-c3nc(C(=O)NC[C@@H]4CCCN5CCCC[C@@H]45)cs3)n2)c(OC)c1
InChIInChI=1S/C26H30F3N5O3S/c1-36-17-8-9-18(22(12-17)37-2)19-13-23(26(27,28)29)34(32-19)25-31-20(15-38-25)24(35)30-14-16-6-5-11-33-10-4-3-7-21(16)33/h8-9,12-13,15-16,21H,3-7,10-11,14H2,1-2H3,(H,30,35)/t16-,21-/m0/s1
InChIKeyRXGUCKFJONMYEH-KKSFZXQISA-N
MW549.62 g/mol
LogP5.03
Rot. Bonds7

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 100818453) has the molecular formula C26H30F3N5O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID100818453
Molecular FormulaC26H30F3N5O3S
Molecular Weight549.62 g/mol
Exact Mass549.20
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n(-c3nc(C(=O)NC[C@@H]4CCCN5CCCC[C@@H]45)cs3)n2)c(OC)c1
InChIInChI=1S/C26H30F3N5O3S/c1-36-17-8-9-18(22(12-17)37-2)19-13-23(26(27,28)29)34(32-19)25-31-20(15-38-25)24(35)30-14-16-6-5-11-33-10-4-3-7-21(16)33/h8-9,12-13,15-16,21H,3-7,10-11,14H2,1-2H3,(H,30,35)/t16-,21-/m0/s1
InChIKeyRXGUCKFJONMYEH-KKSFZXQISA-N
XLogP5.03
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 124861701
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 4979669
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 125402338
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
CID 26316917
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1-methylindole-3-carboxamide
CID 125413823
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 125387938
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100906200
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110876784
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91636886
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 100905771
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 71753916
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzamide
CID 100906401

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 100818453) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(C(=O)NC[C@@H]4CCCN5CCCC[C@@H]45)cs3)n2)c(OC)c1.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RXGUCKFJONMYEH-KKSFZXQISA-N. The full InChI is InChI=1S/C26H30F3N5O3S/c1-36-17-8-9-18(22(12-17)37-2)19-13-23(26(27,28)29)34(32-19)25-31-20(15-38-25)24(35)30-14-16-6-5-11-33-10-4-3-7-21(16)33/h8-9,12-13,15-16,21H,3-7,10-11,14H2,1-2H3,(H,30,35)/t16-,21-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 100818453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).