(2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol

C12H19F3N4OS — CID 99699341

IUPAC(2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
SMILESCC1CCN(C[C@@H](O)CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H19F3N4OS/c1-8-2-4-19(5-3-8)7-9(20)6-16-11-18-17-10(21-11)12(13,14)15/h8-9,20H,2-7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyOTLUDDUCWOHXLV-VIFPVBQESA-N
MW324.37 g/mol
LogP2.06
Rot. Bonds5

About (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol

(2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol (PubChem CID 99699341) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
PubChem CID99699341
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name(2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
SMILESCC1CCN(C[C@@H](O)CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H19F3N4OS/c1-8-2-4-19(5-3-8)7-9(20)6-16-11-18-17-10(21-11)12(13,14)15/h8-9,20H,2-7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyOTLUDDUCWOHXLV-VIFPVBQESA-N
XLogP2.06
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 86799568
(2R)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 99699340
4-Methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-2-ol
CID 104924104
3-Ethyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-2-ol
CID 104924277
4-Methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-ol
CID 113586414
N-[(1-ethylpiperidin-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448366
3-Methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
CID 114449775
2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methyl]ethanamine
CID 114450198
2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine
CID 114450220
N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114515988
N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 133492375
N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 133501563

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol (CID 99699341) is (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol is CC1CCN(C[C@@H](O)CNc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol?
The InChIKey is OTLUDDUCWOHXLV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-8-2-4-19(5-3-8)7-9(20)6-16-11-18-17-10(21-11)12(13,14)15/h8-9,20H,2-7H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol?
(2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol has a molecular weight of 324.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperidin-1-yl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-ol is sourced from PubChem (CID 99699341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).