ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite

C27H43FN6OS2 — CID 153357022

IUPACethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
SMILESCC.CN1CCC(CN(C)CCCS(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2SF)CC1
InChIInChI=1S/C25H37FN6OS2.C2H6/c1-30-13-10-18(11-14-30)17-31(2)12-5-15-35(33)25-28-24(29-32(25)34-26)27-23-21-8-3-6-19(21)16-20-7-4-9-22(20)23;1-2/h16,18H,3-15,17H2,1-2H3,(H,27,29);1-2H3
InChIKeySNSFNQDPOWHHNG-UHFFFAOYSA-N
MW550.81 g/mol
LogP5.18
Rot. Bonds10

About ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite

ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite (PubChem CID 153357022) has the molecular formula C27H43FN6OS2 and a molecular weight of 550.81 g/mol. Its IUPAC name is ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
PubChem CID153357022
Molecular FormulaC27H43FN6OS2
Molecular Weight550.81 g/mol
Exact Mass550.29
IUPAC Nameethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
SMILESCC.CN1CCC(CN(C)CCCS(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2SF)CC1
InChIInChI=1S/C25H37FN6OS2.C2H6/c1-30-13-10-18(11-14-30)17-31(2)12-5-15-35(33)25-28-24(29-32(25)34-26)27-23-21-8-3-6-19(21)16-20-7-4-9-22(20)23;1-2/h16,18H,3-15,17H2,1-2H3,(H,27,29);1-2H3
InChIKeySNSFNQDPOWHHNG-UHFFFAOYSA-N
XLogP5.18
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite with MolForge

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Related Compounds

[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357023
ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine
CID 153357308
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide
CID 142513160
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
3-[cyclopropylmethyl(methyl)amino]propane-1-sulfinate
CID 68954804
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]cyclohexan-1-one
CID 115240224
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 63236356
1-(4-fluorophenyl)-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butan-1-one
CID 63273502
4-[[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]methyl]cyclohexan-1-one
CID 115240296
3-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propan-1-amine
CID 63274032
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine
CID 151933918

Frequently Asked Questions

What is the IUPAC name of ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite?
The IUPAC name of ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite (CID 153357022) is ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite.
What is the SMILES notation for ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite?
The canonical SMILES for ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite is CC.CN1CCC(CN(C)CCCS(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2SF)CC1.
What is the InChIKey of ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite?
The InChIKey is SNSFNQDPOWHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN6OS2.C2H6/c1-30-13-10-18(11-14-30)17-31(2)12-5-15-35(33)25-28-24(29-32(25)34-26)27-23-21-8-3-6-19(21)16-20-7-4-9-22(20)23;1-2/h16,18H,3-15,17H2,1-2H3,(H,27,29);1-2H3.
What are the key properties of ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite?
ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite has a molecular weight of 550.81 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite is sourced from PubChem (CID 153357022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).