tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

C16H24FN3O3S — CID 140869980

IUPACtert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@@](C)(=O)c1c(F)cccc1N1CCNCC1
InChIInChI=1S/C16H24FN3O3S/c1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-7,18H,8-11H2,1-4H3/t24-/m0/s1
InChIKeyBKBNBAISDQSACK-DEOSSOPVSA-N
MW357.45 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 140869980) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID140869980
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Nametert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@@](C)(=O)c1c(F)cccc1N1CCNCC1
InChIInChI=1S/C16H24FN3O3S/c1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-7,18H,8-11H2,1-4H3/t24-/m0/s1
InChIKeyBKBNBAISDQSACK-DEOSSOPVSA-N
XLogP2.63
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134489707
tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate;2-[4-[5-[4-[3-fluoro-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158525823
tert-butyl N-[[2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134507658
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 134499941
tert-butyl N-[[2-fluoro-6-[(3S)-4-[3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;3-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
CID 158541684
2-methylsulfonyl-6-piperazin-1-ylaniline
CID 82002872
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate
CID 126559646
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
CID 90488993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (CID 140869980) is tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=[S@@](C)(=O)c1c(F)cccc1N1CCNCC1.
What is the InChIKey of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is BKBNBAISDQSACK-DEOSSOPVSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-7,18H,8-11H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 357.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 140869980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).