(4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide

C20H21F3N2OS2 — CID 93123548

IUPAC(4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
SMILESO=C(NCCc1cccs1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCSC[C@H]12
InChIInChI=1S/C20H21F3N2OS2/c21-20(22,23)14-3-4-17-13(10-14)11-16(18-12-27-9-7-25(17)18)19(26)24-6-5-15-2-1-8-28-15/h1-4,8,10,16,18H,5-7,9,11-12H2,(H,24,26)/t16-,18-/m1/s1
InChIKeyITRZNZBDOVUYSS-SJLPKXTDSA-N
MW426.53 g/mol
LogP4.22
Rot. Bonds4

About (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide

(4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide (PubChem CID 93123548) has the molecular formula C20H21F3N2OS2 and a molecular weight of 426.53 g/mol. Its IUPAC name is (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
PubChem CID93123548
Molecular FormulaC20H21F3N2OS2
Molecular Weight426.53 g/mol
Exact Mass426.10
IUPAC Name(4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
SMILESO=C(NCCc1cccs1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCSC[C@H]12
InChIInChI=1S/C20H21F3N2OS2/c21-20(22,23)14-3-4-17-13(10-14)11-16(18-12-27-9-7-25(17)18)19(26)24-6-5-15-2-1-8-28-15/h1-4,8,10,16,18H,5-7,9,11-12H2,(H,24,26)/t16-,18-/m1/s1
InChIKeyITRZNZBDOVUYSS-SJLPKXTDSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5R)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
CID 93123550
(4aR,5R)-3-cyclopentyl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728873
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
CID 42803719
(4aS,5S)-3-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123529
(4aR,5R)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
CID 93123543
(4aR,5S)-3-(2-phenylethyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123658
(4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624029
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
(4aS,5R)-3-(2-fluorophenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122929
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 26795651
N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 42801169
(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98754828

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide (CID 93123548) is (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide is O=C(NCCc1cccs1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCSC[C@H]12.
What is the InChIKey of (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide?
The InChIKey is ITRZNZBDOVUYSS-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H21F3N2OS2/c21-20(22,23)14-3-4-17-13(10-14)11-16(18-12-27-9-7-25(17)18)19(26)24-6-5-15-2-1-8-28-15/h1-4,8,10,16,18H,5-7,9,11-12H2,(H,24,26)/t16-,18-/m1/s1.
What are the key properties of (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide?
(4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).