(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide

C23H31N5O2S — CID 77105881

IUPAC(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
SMILESCCN(C(=O)NCCc1ccccc1)C(=O)[C@@H]1C[C@@H]2Cc3nc(N)sc3C[C@H]2N(C)C1
InChIInChI=1S/C23H31N5O2S/c1-3-28(23(30)25-10-9-15-7-5-4-6-8-15)21(29)17-11-16-12-18-20(31-22(24)26-18)13-19(16)27(2)14-17/h4-8,16-17,19H,3,9-14H2,1-2H3,(H2,24,26)(H,25,30)/t16-,17-,19-/m1/s1
InChIKeyTVFLABRCFOFUBY-ZHALLVOQSA-N
MW441.60 g/mol
LogP2.56
Rot. Bonds5

About (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide

(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide (PubChem CID 77105881) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide.

Molecular Properties

Compound Name(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
PubChem CID77105881
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
SMILESCCN(C(=O)NCCc1ccccc1)C(=O)[C@@H]1C[C@@H]2Cc3nc(N)sc3C[C@H]2N(C)C1
InChIInChI=1S/C23H31N5O2S/c1-3-28(23(30)25-10-9-15-7-5-4-6-8-15)21(29)17-11-16-12-18-20(31-22(24)26-18)13-19(16)27(2)14-17/h4-8,16-17,19H,3,9-14H2,1-2H3,(H2,24,26)(H,25,30)/t16-,17-,19-/m1/s1
InChIKeyTVFLABRCFOFUBY-ZHALLVOQSA-N
XLogP2.56
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide with MolForge

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Related Compounds

(4aR,7R,8aR)-2-amino-N-butyl-N-[2-(dimethylamino)ethylcarbamoyl]-5-methyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
CID 77106087
(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
CID 90296603
(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
CID 90362123
(3R,5R,6R)-N-[2-(dimethylamino)ethylcarbamoyl]-1,6-dimethyl-5-(2-oxopropyl)-N-(2-phenylethyl)piperidine-3-carboxamide;molecular hydrogen
CID 144670588
4-amino-1-methyl-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 19620372
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457
1,1,3-tris(2-phenylethyl)urea
CID 123287811
5-methyl-N-(2-phenylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91902231
2-amino-4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 70750602
4-ethyl-2-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 155970335
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide?
The IUPAC name of (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide (CID 77105881) is (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide.
What is the SMILES notation for (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide?
The canonical SMILES for (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide is CCN(C(=O)NCCc1ccccc1)C(=O)[C@@H]1C[C@@H]2Cc3nc(N)sc3C[C@H]2N(C)C1.
What is the InChIKey of (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide?
The InChIKey is TVFLABRCFOFUBY-ZHALLVOQSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-3-28(23(30)25-10-9-15-7-5-4-6-8-15)21(29)17-11-16-12-18-20(31-22(24)26-18)13-19(16)27(2)14-17/h4-8,16-17,19H,3,9-14H2,1-2H3,(H2,24,26)(H,25,30)/t16-,17-,19-/m1/s1.
What are the key properties of (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide?
(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide is sourced from PubChem (CID 77105881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).