[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C13H18F3N5O2S — CID 155503336

IUPAC[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESN[C@H]1C[C@H](C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)C[C@@H]1O
InChIInChI=1S/C13H18F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-3-1-20(2-4-21)10(23)7-5-8(17)9(22)6-7/h7-9,22H,1-6,17H2/t7-,8-,9-/m0/s1
InChIKeyQWLVFNJBDIHHPZ-CIUDSAMLSA-N
MW365.38 g/mol
LogP0.30
Rot. Bonds2

About [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 155503336) has the molecular formula C13H18F3N5O2S and a molecular weight of 365.38 g/mol. Its IUPAC name is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID155503336
Molecular FormulaC13H18F3N5O2S
Molecular Weight365.38 g/mol
Exact Mass365.11
IUPAC Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESN[C@H]1C[C@H](C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)C[C@@H]1O
InChIInChI=1S/C13H18F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-3-1-20(2-4-21)10(23)7-5-8(17)9(22)6-7/h7-9,22H,1-6,17H2/t7-,8-,9-/m0/s1
InChIKeyQWLVFNJBDIHHPZ-CIUDSAMLSA-N
XLogP0.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 155503336) is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is N[C@H]1C[C@H](C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is QWLVFNJBDIHHPZ-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H18F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-3-1-20(2-4-21)10(23)7-5-8(17)9(22)6-7/h7-9,22H,1-6,17H2/t7-,8-,9-/m0/s1.
What are the key properties of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 365.38 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 155503336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).