(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

C21H28F3N3O2S — CID 93123543

IUPAC(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
SMILESO=C(NCCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCSC[C@@H]12
InChIInChI=1S/C21H28F3N3O2S/c22-21(23,24)16-2-3-18-15(12-16)13-17(19-14-30-11-8-27(18)19)20(28)25-4-1-5-26-6-9-29-10-7-26/h2-3,12,17,19H,1,4-11,13-14H2,(H,25,28)/t17-,19+/m1/s1
InChIKeyMSFHIFDTGPGSFL-MJGOQNOKSA-N
MW443.54 g/mol
LogP2.64
Rot. Bonds5

About (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

(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 (PubChem CID 93123543) has the molecular formula C21H28F3N3O2S and a molecular weight of 443.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93123543
Molecular FormulaC21H28F3N3O2S
Molecular Weight443.54 g/mol
Exact Mass443.19
IUPAC Name(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
SMILESO=C(NCCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCSC[C@@H]12
InChIInChI=1S/C21H28F3N3O2S/c22-21(23,24)16-2-3-18-15(12-16)13-17(19-14-30-11-8-27(18)19)20(28)25-4-1-5-26-6-9-29-10-7-26/h2-3,12,17,19H,1,4-11,13-14H2,(H,25,28)/t17-,19+/m1/s1
InChIKeyMSFHIFDTGPGSFL-MJGOQNOKSA-N
XLogP2.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129424357
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)-N-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624006
(4aR,5R)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123596
(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624168
(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732734
N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803704
(4aR,5S)-N-(3-methoxypropyl)-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123463
(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
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624249

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCSC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MSFHIFDTGPGSFL-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H28F3N3O2S/c22-21(23,24)16-2-3-18-15(12-16)13-17(19-14-30-11-8-27(18)19)20(28)25-4-1-5-26-6-9-29-10-7-26/h2-3,12,17,19H,1,4-11,13-14H2,(H,25,28)/t17-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93123543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).