[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol

C20H20F3N5OS2 — CID 89344293

IUPAC[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol
SMILESN[C@H](CNc1nc(CO)c(-c2nc3ccncc3s2)s1)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C20H20F3N5OS2/c21-20(22,23)12-3-1-11(2-4-12)7-13(24)8-26-19-28-15(10-29)17(31-19)18-27-14-5-6-25-9-16(14)30-18/h1-3,5-6,9,12-13,29H,4,7-8,10,24H2,(H,26,28)/t12?,13-/m0/s1
InChIKeyJTVXEZGLVVNASD-ABLWVSNPSA-N
MW467.54 g/mol
LogP4.50
Rot. Bonds7

About [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol

[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 89344293) has the molecular formula C20H20F3N5OS2 and a molecular weight of 467.54 g/mol. Its IUPAC name is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol
PubChem CID89344293
Molecular FormulaC20H20F3N5OS2
Molecular Weight467.54 g/mol
Exact Mass467.11
IUPAC Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol
SMILESN[C@H](CNc1nc(CO)c(-c2nc3ccncc3s2)s1)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C20H20F3N5OS2/c21-20(22,23)12-3-1-11(2-4-12)7-13(24)8-26-19-28-15(10-29)17(31-19)18-27-14-5-6-25-9-16(14)30-18/h1-3,5-6,9,12-13,29H,4,7-8,10,24H2,(H,26,28)/t12?,13-/m0/s1
InChIKeyJTVXEZGLVVNASD-ABLWVSNPSA-N
XLogP4.50
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-Benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
CID 47079793
(2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 23653780
(2S)-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 23653782
(2S)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 23653968
(2S)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 23653969
4-(methoxymethyl)-N-((S)-2-(2-morpholinoethylamino)-3-(4-(trifluoromethyl)phenyl)propyl)-5-(thiazolo[5,4-c]pyridin-2-yl)thiazol-2-amine
CID 23653971
(2S)-1-N-[4-(ethoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 57634000
[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol
CID 58570493
[(4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol
CID 70643820
[4-[[5-(1,3-Benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol
CID 70919471
3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 74080050
1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 74080052

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol (CID 89344293) is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol is N[C@H](CNc1nc(CO)c(-c2nc3ccncc3s2)s1)CC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is JTVXEZGLVVNASD-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H20F3N5OS2/c21-20(22,23)12-3-1-11(2-4-12)7-13(24)8-26-19-28-15(10-29)17(31-19)18-27-14-5-6-25-9-16(14)30-18/h1-3,5-6,9,12-13,29H,4,7-8,10,24H2,(H,26,28)/t12?,13-/m0/s1.
What are the key properties of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol?
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 467.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 89344293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).