N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide

C25H38N4O2S — CID 163092423

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)c1nc(-n2cccc2)sc1C(C)C
InChIInChI=1S/C25H38N4O2S/c1-19(2)23-22(26-25(32-23)28-13-6-7-14-28)24(30)29(16-9-17-31-3)18-20-10-8-15-27-12-5-4-11-21(20)27/h6-7,13-14,19-21H,4-5,8-12,15-18H2,1-3H3
InChIKeyMGZRERXFBFJBBL-UHFFFAOYSA-N
MW458.67 g/mol
LogP4.80
Rot. Bonds9

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 163092423) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide
PubChem CID163092423
Molecular FormulaC25H38N4O2S
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)c1nc(-n2cccc2)sc1C(C)C
InChIInChI=1S/C25H38N4O2S/c1-19(2)23-22(26-25(32-23)28-13-6-7-14-28)24(30)29(16-9-17-31-3)18-20-10-8-15-27-12-5-4-11-21(20)27/h6-7,13-14,19-21H,4-5,8-12,15-18H2,1-3H3
InChIKeyMGZRERXFBFJBBL-UHFFFAOYSA-N
XLogP4.80
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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
(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 122169824
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide
CID 126418541
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 126418259
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 125430390
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 163091672
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide
CID 122169829
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137169804
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137058806
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-propan-2-ylpyrazole-4-carboxamide
CID 125428031
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methoxypropyl)acetamide
CID 122169767
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 45369646

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide (CID 163092423) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide is COCCCN(CC1CCCN2CCCCC12)C(=O)c1nc(-n2cccc2)sc1C(C)C.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MGZRERXFBFJBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-19(2)23-22(26-25(32-23)28-13-6-7-14-28)24(30)29(16-9-17-31-3)18-20-10-8-15-27-12-5-4-11-21(20)27/h6-7,13-14,19-21H,4-5,8-12,15-18H2,1-3H3.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 458.67 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163092423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).