N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide

C21H28N4O3S2 — CID 45369731

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)NCC1CCCN2CCCCC12
InChIInChI=1S/C21H28N4O3S2/c1-15-19(23-21(29-15)24-30(27,28)17-9-3-2-4-10-17)20(26)22-14-16-8-7-13-25-12-6-5-11-18(16)25/h2-4,9-10,16,18H,5-8,11-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyZMCNYETUWKPMMC-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.25
Rot. Bonds6

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 45369731) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID45369731
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)NCC1CCCN2CCCCC12
InChIInChI=1S/C21H28N4O3S2/c1-15-19(23-21(29-15)24-30(27,28)17-9-3-2-4-10-17)20(26)22-14-16-8-7-13-25-12-6-5-11-18(16)25/h2-4,9-10,16,18H,5-8,11-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyZMCNYETUWKPMMC-UHFFFAOYSA-N
XLogP3.25
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 163091626
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 163086851
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 71753941
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
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-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 71831326
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162844227
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methoxy-5-methylsulfonylbenzamide
CID 10523842

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide (CID 45369731) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-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)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)NCC1CCCN2CCCCC12.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZMCNYETUWKPMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-15-19(23-21(29-15)24-30(27,28)17-9-3-2-4-10-17)20(26)22-14-16-8-7-13-25-12-6-5-11-18(16)25/h2-4,9-10,16,18H,5-8,11-14H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 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)-2-(benzenesulfonamido)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45369731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).