2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide

C21H25F2N3OS — CID 145101789

IUPAC2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide
SMILESCC(C)(C(=O)NN)c1cc(F)c(CN2CCCC(c3ccccc3)S2)cc1F
InChIInChI=1S/C21H25F2N3OS/c1-21(2,20(27)25-24)16-12-17(22)15(11-18(16)23)13-26-10-6-9-19(28-26)14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13,24H2,1-2H3,(H,25,27)
InChIKeyUSGAVPVPVCIATC-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.22
Rot. Bonds5

About 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide

2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide (PubChem CID 145101789) has the molecular formula C21H25F2N3OS and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide
PubChem CID145101789
Molecular FormulaC21H25F2N3OS
Molecular Weight405.51 g/mol
Exact Mass405.17
IUPAC Name2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide
SMILESCC(C)(C(=O)NN)c1cc(F)c(CN2CCCC(c3ccccc3)S2)cc1F
InChIInChI=1S/C21H25F2N3OS/c1-21(2,20(27)25-24)16-12-17(22)15(11-18(16)23)13-26-10-6-9-19(28-26)14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13,24H2,1-2H3,(H,25,27)
InChIKeyUSGAVPVPVCIATC-UHFFFAOYSA-N
XLogP4.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2,6-difluorobenzohydrazide
CID 91342715
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121414893
2-[2,5-Difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]propanehydrazide
CID 121414894
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
CID 121432460
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetohydrazide
CID 121432472
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121432483
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea
CID 121432508
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea
CID 121432522
1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea
CID 121432525
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 129114736
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 129114761

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide?
The IUPAC name of 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide (CID 145101789) is 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide.
What is the SMILES notation for 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide?
The canonical SMILES for 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide is CC(C)(C(=O)NN)c1cc(F)c(CN2CCCC(c3ccccc3)S2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide?
The InChIKey is USGAVPVPVCIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3OS/c1-21(2,20(27)25-24)16-12-17(22)15(11-18(16)23)13-26-10-6-9-19(28-26)14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13,24H2,1-2H3,(H,25,27).
What are the key properties of 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide?
2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide has a molecular weight of 405.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide is sourced from PubChem (CID 145101789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).