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

C39H49FN6O4S — CID 134507658

IUPACtert-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
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=O)=NC(=O)OC(C)(C)C)C[C@@H]2C)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C39H49FN6O4S/c1-25-22-26(2)35(42-30-16-18-44(19-17-30)32-14-10-9-12-29(32)23-41)28(4)34(25)37(47)46-21-20-45(24-27(46)3)33-15-11-13-31(40)36(33)51(8,49)43-38(48)50-39(5,6)7/h9-15,22,27,30,42H,16-21,24H2,1-8H3/t27-,51-/m0/s1
InChIKeyFCWMUSDDJAQGLS-PDFHKHPISA-N
MW716.92 g/mol
LogP7.45
Rot. Bonds6

About 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

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 (PubChem CID 134507658) has the molecular formula C39H49FN6O4S and a molecular weight of 716.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134507658
Molecular FormulaC39H49FN6O4S
Molecular Weight716.92 g/mol
Exact Mass716.35
IUPAC Nametert-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
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=O)=NC(=O)OC(C)(C)C)C[C@@H]2C)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C39H49FN6O4S/c1-25-22-26(2)35(42-30-16-18-44(19-17-30)32-14-10-9-12-29(32)23-41)28(4)34(25)37(47)46-21-20-45(24-27(46)3)33-15-11-13-31(40)36(33)51(8,49)43-38(48)50-39(5,6)7/h9-15,22,27,30,42H,16-21,24H2,1-8H3/t27-,51-/m0/s1
InChIKeyFCWMUSDDJAQGLS-PDFHKHPISA-N
XLogP7.45
TPSA118.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493178
5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134507619
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-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-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322629
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 158894788
tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869954
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
CID 134489720
tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869980
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=O)=NC(=O)OC(C)(C)C)C[C@@H]2C)c(C)c1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 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?
The InChIKey is FCWMUSDDJAQGLS-PDFHKHPISA-N. The full InChI is InChI=1S/C39H49FN6O4S/c1-25-22-26(2)35(42-30-16-18-44(19-17-30)32-14-10-9-12-29(32)23-41)28(4)34(25)37(47)46-21-20-45(24-27(46)3)33-15-11-13-31(40)36(33)51(8,49)43-38(48)50-39(5,6)7/h9-15,22,27,30,42H,16-21,24H2,1-8H3/t27-,51-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 716.92 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134507658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).