1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol

C16H18F3N3O3S3 — CID 150995453

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3nccs3)C[C@@H]2S)cc1)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3S3/c1-15(23,16(17,18)19)11-2-4-12(5-3-11)22-8-7-21(10-13(22)26)28(24,25)14-20-6-9-27-14/h2-6,9,13,23,26H,7-8,10H2,1H3/t13-,15?/m0/s1
InChIKeyLSZPPSZGKQNFTG-CFMCSPIPSA-N
MW453.53 g/mol
LogP2.68
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol (PubChem CID 150995453) has the molecular formula C16H18F3N3O3S3 and a molecular weight of 453.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol
PubChem CID150995453
Molecular FormulaC16H18F3N3O3S3
Molecular Weight453.53 g/mol
Exact Mass453.05
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3nccs3)C[C@@H]2S)cc1)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3S3/c1-15(23,16(17,18)19)11-2-4-12(5-3-11)22-8-7-21(10-13(22)26)28(24,25)14-20-6-9-27-14/h2-6,9,13,23,26H,7-8,10H2,1H3/t13-,15?/m0/s1
InChIKeyLSZPPSZGKQNFTG-CFMCSPIPSA-N
XLogP2.68
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S)-2-methyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol
CID 70659402
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
4-[(2S)-2-methyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol
CID 66586145
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123776855
2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70659861
(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582320
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
CID 66584769
2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582451
(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123661267
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123721550
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66586137

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol (CID 150995453) is 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3nccs3)C[C@@H]2S)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is LSZPPSZGKQNFTG-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H18F3N3O3S3/c1-15(23,16(17,18)19)11-2-4-12(5-3-11)22-8-7-21(10-13(22)26)28(24,25)14-20-6-9-27-14/h2-6,9,13,23,26H,7-8,10H2,1H3/t13-,15?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 453.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-sulfanyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 150995453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).