N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide

C21H30N4O2S — CID 126417414

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(-c2ccsc2)n[nH]1
InChIInChI=1S/C21H30N4O2S/c1-27-11-10-25(14-16-5-4-9-24-8-3-2-6-20(16)24)21(26)19-13-18(22-23-19)17-7-12-28-15-17/h7,12-13,15-16,20H,2-6,8-11,14H2,1H3,(H,22,23)/t16-,20-/m0/s1
InChIKeyDBXANTGRDZMASA-JXFKEZNVSA-N
MW402.56 g/mol
LogP3.49
Rot. Bonds7

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 126417414) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
PubChem CID126417414
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(-c2ccsc2)n[nH]1
InChIInChI=1S/C21H30N4O2S/c1-27-11-10-25(14-16-5-4-9-24-8-3-2-6-20(16)24)21(26)19-13-18(22-23-19)17-7-12-28-15-17/h7,12-13,15-16,20H,2-6,8-11,14H2,1H3,(H,22,23)/t16-,20-/m0/s1
InChIKeyDBXANTGRDZMASA-JXFKEZNVSA-N
XLogP3.49
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide (CID 126417414) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide is COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(-c2ccsc2)n[nH]1.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is DBXANTGRDZMASA-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-27-11-10-25(14-16-5-4-9-24-8-3-2-6-20(16)24)21(26)19-13-18(22-23-19)17-7-12-28-15-17/h7,12-13,15-16,20H,2-6,8-11,14H2,1H3,(H,22,23)/t16-,20-/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]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 126417414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).