4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one

C16H21F3N4O3S — CID 68635799

IUPAC4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCc3sc(C(F)(F)F)nc3C2)C(=O)CO1
InChIInChI=1S/C16H21F3N4O3S/c1-9-5-23(14(25)8-26-9)6-10(20)4-13(24)22-3-2-12-11(7-22)21-15(27-12)16(17,18)19/h9-10H,2-8,20H2,1H3/t9?,10-/m0/s1
InChIKeyYWFRQAMEKINGAM-AXDSSHIGSA-N
MW406.43 g/mol
LogP1.01
Rot. Bonds4

About 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one

4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one (PubChem CID 68635799) has the molecular formula C16H21F3N4O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one
PubChem CID68635799
Molecular FormulaC16H21F3N4O3S
Molecular Weight406.43 g/mol
Exact Mass406.13
IUPAC Name4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCc3sc(C(F)(F)F)nc3C2)C(=O)CO1
InChIInChI=1S/C16H21F3N4O3S/c1-9-5-23(14(25)8-26-9)6-10(20)4-13(24)22-3-2-12-11(7-22)21-15(27-12)16(17,18)19/h9-10H,2-8,20H2,1H3/t9?,10-/m0/s1
InChIKeyYWFRQAMEKINGAM-AXDSSHIGSA-N
XLogP1.01
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one with MolForge

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Related Compounds

4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
CID 87219730
4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
CID 68641470
(6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one
CID 143301900
[1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 91370658
N-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamate
CID 152750588
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-4-methylpyrrolidin-2-one
CID 59774462
(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
CID 87219667
1-[(2R)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
CID 66969213
tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid
CID 66969397
1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 59774447
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 143301882
1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
CID 66969236

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one?
The IUPAC name of 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one (CID 68635799) is 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one.
What is the SMILES notation for 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one?
The canonical SMILES for 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one is CC1CN(C[C@@H](N)CC(=O)N2CCc3sc(C(F)(F)F)nc3C2)C(=O)CO1.
What is the InChIKey of 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one?
The InChIKey is YWFRQAMEKINGAM-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H21F3N4O3S/c1-9-5-23(14(25)8-26-9)6-10(20)4-13(24)22-3-2-12-11(7-22)21-15(27-12)16(17,18)19/h9-10H,2-8,20H2,1H3/t9?,10-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one?
4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one has a molecular weight of 406.43 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one is sourced from PubChem (CID 68635799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).