tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate

C24H30FN3O3S — CID 142366186

IUPACtert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNSC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C24H30FN3O3S/c1-16-14-18(17-8-6-5-7-9-17)15-20(21(16)25)22(29)26-27-32-19-10-12-28(13-11-19)23(30)31-24(2,3)4/h5-9,14-15,19,27H,10-13H2,1-4H3,(H,26,29)
InChIKeyANUGDMADDFZCQZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate

tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate (PubChem CID 142366186) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
PubChem CID142366186
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNSC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C24H30FN3O3S/c1-16-14-18(17-8-6-5-7-9-17)15-20(21(16)25)22(29)26-27-32-19-10-12-28(13-11-19)23(30)31-24(2,3)4/h5-9,14-15,19,27H,10-13H2,1-4H3,(H,26,29)
InChIKeyANUGDMADDFZCQZ-UHFFFAOYSA-N
XLogP5.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate
CID 142366256
tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
CID 167611676
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate
CID 167622587
tert-butyl 4-[2-(2-iodobenzoyl)hydrazinyl]piperidine-1-carboxylate
CID 155248489
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
N'-ethylsulfonyl-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581312
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
CID 134581224
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 163697266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate (CID 142366186) is tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate is Cc1cc(-c2ccccc2)cc(C(=O)NNSC2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate?
The InChIKey is ANUGDMADDFZCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-16-14-18(17-8-6-5-7-9-17)15-20(21(16)25)22(29)26-27-32-19-10-12-28(13-11-19)23(30)31-24(2,3)4/h5-9,14-15,19,27H,10-13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate?
tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 142366186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).