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

C82H100F3N13O7S3 — CID 158525823

About 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

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 (PubChem CID 158525823) has the molecular formula C82H100F3N13O7S3 and a molecular weight of 1532.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158525823
• Molecular Formula: C82H100F3N13O7S3
• Molecular Weight: 1532.98 g/mol
• Exact Mass: 1531.70
• IUPAC Name: 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
• SMILES: C=S(C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.CC(C)(C)OC(=O)N=[S@](C)(=O)c1c(F)cccc1N1CCNCC1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
• InChI: InChI=1S/2C33H38FN5O2S.C16H24FN3O3S/c1-23-20-24(2)29(36-26-12-14-37(15-13-26)30-10-6-5-8-25(30)22-35)21-27(23)33(40)39-18-16-38(17-19-39)31-11-7-9-28(34)32(31)42(3,4)41;1-23-19-24(2)28(21-27(23)20-25-11-13-37(14-12-25)30-9-5-4-7-26(30)22-35)33(40)39-17-15-38(16-18-39)31-10-6-8-29(34)32(31)42(3,36)41;1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-11,20-21,26,36H,3,12-19H2,1-2,4H3;4-10,19,21,25,36H,11-18,20H2,1-3H3;5-7,18H,8-11H2,1-4H3/t;42-;24-/m.11/s1
• InChIKey: HMTPUNWKKLCYDI-HDCJFATKSA-N
• XLogP: 13.46
• TPSA: 242.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.98
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=S(C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.CC(C)(C)OC(=O)N=[S@](C)(=O)c1c(F)cccc1N1CCNCC1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.

What is the InChIKey of 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?

The InChIKey is HMTPUNWKKLCYDI-HDCJFATKSA-N. The full InChI is InChI=1S/2C33H38FN5O2S.C16H24FN3O3S/c1-23-20-24(2)29(36-26-12-14-37(15-13-26)30-10-6-5-8-25(30)22-35)21-27(23)33(40)39-18-16-38(17-19-39)31-11-7-9-28(34)32(31)42(3,4)41;1-23-19-24(2)28(21-27(23)20-25-11-13-37(14-12-25)30-9-5-4-7-26(30)22-35)33(40)39-17-15-38(16-18-39)31-10-6-8-29(34)32(31)42(3,36)41;1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-11,20-21,26,36H,3,12-19H2,1-2,4H3;4-10,19,21,25,36H,11-18,20H2,1-3H3;5-7,18H,8-11H2,1-4H3/t;42-;24-/m.11/s1.

What are the key properties of 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?

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 has a molecular weight of 1532.98 g/mol, XLogP of 13.46, 14 rotatable bonds, 3 hydrogen bond donors, and 17 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;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 is sourced from PubChem (CID 158525823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).