5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide

C32H35FN4O3S — CID 143321786

IUPAC5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCCC1(CNC(=O)C2CC(NSc3ccc(C#N)cc3)CN(F)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H35FN4O3S/c1-39-17-7-6-16-32(27-8-2-4-10-29(27)40-30-11-5-3-9-28(30)32)22-35-31(38)24-18-25(21-37(33)20-24)36-41-26-14-12-23(19-34)13-15-26/h2-5,8-15,24-25,36H,6-7,16-18,20-22H2,1H3,(H,35,38)
InChIKeyAEBZLDIOCKBSTD-UHFFFAOYSA-N
MW574.72 g/mol
LogP5.75
Rot. Bonds11

About 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide

5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide (PubChem CID 143321786) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
PubChem CID143321786
Molecular FormulaC32H35FN4O3S
Molecular Weight574.72 g/mol
Exact Mass574.24
IUPAC Name5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCCC1(CNC(=O)C2CC(NSc3ccc(C#N)cc3)CN(F)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H35FN4O3S/c1-39-17-7-6-16-32(27-8-2-4-10-29(27)40-30-11-5-3-9-28(30)32)22-35-31(38)24-18-25(21-37(33)20-24)36-41-26-14-12-23(19-34)13-15-26/h2-5,8-15,24-25,36H,6-7,16-18,20-22H2,1H3,(H,35,38)
InChIKeyAEBZLDIOCKBSTD-UHFFFAOYSA-N
XLogP5.75
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321846
(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
CID 90687434
5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
CID 143321756
5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
CID 143321838
9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
CID 159885017
8-[(4-cyanobenzoyl)amino]-N-(2-methoxyethyl)-1-methyl-2-oxoazonane-4-carboxamide
CID 162798595
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
(3R,6S)-1-N-(3-cyanophenyl)-3-N-(2-methoxyethyl)-6-methylpiperidine-1,3-dicarboxamide
CID 95290519
2-(4-cyanophenyl)-N-(3-methoxypropyl)acetamide
CID 62404738
4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile
CID 52909205
1-N-(3-cyanophenyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109133078
(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461059

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide (CID 143321786) is 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide is COCCCCC1(CNC(=O)C2CC(NSc3ccc(C#N)cc3)CN(F)C2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The InChIKey is AEBZLDIOCKBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-39-17-7-6-16-32(27-8-2-4-10-29(27)40-30-11-5-3-9-28(30)32)22-35-31(38)24-18-25(21-37(33)20-24)36-41-26-14-12-23(19-34)13-15-26/h2-5,8-15,24-25,36H,6-7,16-18,20-22H2,1H3,(H,35,38).
What are the key properties of 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide has a molecular weight of 574.72 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 143321786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).