2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide

C20H25F2N3OS — CID 145101790

IUPAC2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide
SMILESC[C@H]1CCC(C2=CCCC=C2)SN1Cc1cc(F)c(CC(=O)NN)cc1F
InChIInChI=1S/C20H25F2N3OS/c1-13-7-8-19(14-5-3-2-4-6-14)27-25(13)12-16-10-17(21)15(9-18(16)22)11-20(26)24-23/h3,5-6,9-10,13,19H,2,4,7-8,11-12,23H2,1H3,(H,24,26)/t13-,19?/m0/s1
InChIKeyZKVMHQNEUDKGHY-YTJLLHSVSA-N
MW393.50 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide

2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide (PubChem CID 145101790) has the molecular formula C20H25F2N3OS and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide.

Molecular Properties

Compound Name2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide
PubChem CID145101790
Molecular FormulaC20H25F2N3OS
Molecular Weight393.50 g/mol
Exact Mass393.17
IUPAC Name2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide
SMILESC[C@H]1CCC(C2=CCCC=C2)SN1Cc1cc(F)c(CC(=O)NN)cc1F
InChIInChI=1S/C20H25F2N3OS/c1-13-7-8-19(14-5-3-2-4-6-14)27-25(13)12-16-10-17(21)15(9-18(16)22)11-20(26)24-23/h3,5-6,9-10,13,19H,2,4,7-8,11-12,23H2,1H3,(H,24,26)/t13-,19?/m0/s1
InChIKeyZKVMHQNEUDKGHY-YTJLLHSVSA-N
XLogP3.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.77
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

US9751873, Example 115
CID 118223101
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
2-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetamide
CID 123888464
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-4-ylmethylsulfanyl)benzohydrazide
CID 134581492
2-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]acetamide
CID 139541831

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide?
The IUPAC name of 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide (CID 145101790) is 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide.
What is the SMILES notation for 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide?
The canonical SMILES for 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide is C[C@H]1CCC(C2=CCCC=C2)SN1Cc1cc(F)c(CC(=O)NN)cc1F.
What is the InChIKey of 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide?
The InChIKey is ZKVMHQNEUDKGHY-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H25F2N3OS/c1-13-7-8-19(14-5-3-2-4-6-14)27-25(13)12-16-10-17(21)15(9-18(16)22)11-20(26)24-23/h3,5-6,9-10,13,19H,2,4,7-8,11-12,23H2,1H3,(H,24,26)/t13-,19?/m0/s1.
What are the key properties of 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide?
2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide has a molecular weight of 393.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide is sourced from PubChem (CID 145101790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).