2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole

C20H22F3N3O2S2 — CID 123980550

IUPAC2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole
SMILESCC#CC1CN(S(=O)(=O)c2nccs2)CCN1c1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O2S2/c1-4-5-17-14-25(30(27,28)18-24-10-13-29-18)11-12-26(17)16-8-6-15(7-9-16)19(2,3)20(21,22)23/h6-10,13,17H,11-12,14H2,1-3H3
InChIKeySNAJEZGGGSJYIT-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.89
Rot. Bonds4

About 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole

2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole (PubChem CID 123980550) has the molecular formula C20H22F3N3O2S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole
PubChem CID123980550
Molecular FormulaC20H22F3N3O2S2
Molecular Weight457.54 g/mol
Exact Mass457.11
IUPAC Name2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole
SMILESCC#CC1CN(S(=O)(=O)c2nccs2)CCN1c1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O2S2/c1-4-5-17-14-25(30(27,28)18-24-10-13-29-18)11-12-26(17)16-8-6-15(7-9-16)19(2,3)20(21,22)23/h6-10,13,17H,11-12,14H2,1-3H3
InChIKeySNAJEZGGGSJYIT-UHFFFAOYSA-N
XLogP3.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole?
The IUPAC name of 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole (CID 123980550) is 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole is CC#CC1CN(S(=O)(=O)c2nccs2)CCN1c1ccc(C(C)(C)C(F)(F)F)cc1.
What is the InChIKey of 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole?
The InChIKey is SNAJEZGGGSJYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S2/c1-4-5-17-14-25(30(27,28)18-24-10-13-29-18)11-12-26(17)16-8-6-15(7-9-16)19(2,3)20(21,22)23/h6-10,13,17H,11-12,14H2,1-3H3.
What are the key properties of 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole?
2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole has a molecular weight of 457.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 123980550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).