2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

C16H14F3N5O2S2 — CID 133372795

IUPAC2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C16H14F3N5O2S2/c17-16(18,19)11-4-5-20-14(10-11)23-6-8-24(9-7-23)28(25,26)13-3-1-2-12-15(13)22-27-21-12/h1-5,10H,6-9H2
InChIKeyBKAWEZIBTJMCDF-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.34
Rot. Bonds3

About 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (PubChem CID 133372795) has the molecular formula C16H14F3N5O2S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
PubChem CID133372795
Molecular FormulaC16H14F3N5O2S2
Molecular Weight429.45 g/mol
Exact Mass429.05
IUPAC Name2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C16H14F3N5O2S2/c17-16(18,19)11-4-5-20-14(10-11)23-6-8-24(9-7-23)28(25,26)13-3-1-2-12-15(13)22-27-21-12/h1-5,10H,6-9H2
InChIKeyBKAWEZIBTJMCDF-UHFFFAOYSA-N
XLogP3.34
TPSA78.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene with MolForge

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Related Compounds

1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352179
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 133382506
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377
2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 119929661
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 80669144
4-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiomorpholine
CID 171335362
1-(2,3-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 6735011
4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 6616793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The IUPAC name of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (CID 133372795) is 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is O=S(=O)(c1cccc2c1N=S=N2)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The InChIKey is BKAWEZIBTJMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S2/c17-16(18,19)11-4-5-20-14(10-11)23-6-8-24(9-7-23)28(25,26)13-3-1-2-12-15(13)22-27-21-12/h1-5,10H,6-9H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene has a molecular weight of 429.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is sourced from PubChem (CID 133372795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).