benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate

C28H26FN5O2S2 — CID 153356818

IUPACbenzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate
SMILESO=C(N=S(c1ccccc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)nn1SF)OCc1ccccc1
InChIInChI=1S/C28H26FN5O2S2/c29-37-34-27(31-26(32-34)30-25-23-15-7-11-20(23)17-21-12-8-16-24(21)25)38(22-13-5-2-6-14-22)33-28(35)36-18-19-9-3-1-4-10-19/h1-6,9-10,13-14,17H,7-8,11-12,15-16,18H2,(H,30,32)
InChIKeyZJOORWXNHLJZBT-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.94
Rot. Bonds7

About benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate

benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate (PubChem CID 153356818) has the molecular formula C28H26FN5O2S2 and a molecular weight of 547.68 g/mol. Its IUPAC name is benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate
PubChem CID153356818
Molecular FormulaC28H26FN5O2S2
Molecular Weight547.68 g/mol
Exact Mass547.15
IUPAC Namebenzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate
SMILESO=C(N=S(c1ccccc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)nn1SF)OCc1ccccc1
InChIInChI=1S/C28H26FN5O2S2/c29-37-34-27(31-26(32-34)30-25-23-15-7-11-20(23)17-21-12-8-16-24(21)25)38(22-13-5-2-6-14-22)33-28(35)36-18-19-9-3-1-4-10-19/h1-6,9-10,13-14,17H,7-8,11-12,15-16,18H2,(H,30,32)
InChIKeyZJOORWXNHLJZBT-UHFFFAOYSA-N
XLogP6.94
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate 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;[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
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416
sodium 1-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazole-3-sulfinate
CID 153357323
ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate
CID 154663517
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
CID 24950005
ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate
CID 170207515
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
CID 68766803
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate?
The IUPAC name of benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate (CID 153356818) is benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate.
What is the SMILES notation for benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate?
The canonical SMILES for benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate is O=C(N=S(c1ccccc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)nn1SF)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate?
The InChIKey is ZJOORWXNHLJZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2S2/c29-37-34-27(31-26(32-34)30-25-23-15-7-11-20(23)17-21-12-8-16-24(21)25)38(22-13-5-2-6-14-22)33-28(35)36-18-19-9-3-1-4-10-19/h1-6,9-10,13-14,17H,7-8,11-12,15-16,18H2,(H,30,32).
What are the key properties of benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate?
benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate has a molecular weight of 547.68 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-fluorosulfanyl-5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,2,4-triazol-3-yl]-phenyl-λ4-sulfanylidene]carbamate is sourced from PubChem (CID 153356818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).