2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide

C21H29F2N3OS — CID 145101798

IUPAC2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide
SMILESC/C=C\C(=C/C)C1CC[C@H](C)N(Cc2cc(F)c(C(C)C(=O)NN)cc2F)S1
InChIInChI=1S/C21H29F2N3OS/c1-5-7-15(6-2)20-9-8-13(3)26(28-20)12-16-10-19(23)17(11-18(16)22)14(4)21(27)25-24/h5-7,10-11,13-14,20H,8-9,12,24H2,1-4H3,(H,25,27)/b7-5-,15-6+/t13-,14?,20?/m0/s1
InChIKeyZJAQKGWQHNQCDK-JDOCPIQLSA-N
MW409.55 g/mol
LogP4.58
Rot. Bonds6

About 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide

2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide (PubChem CID 145101798) has the molecular formula C21H29F2N3OS and a molecular weight of 409.55 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide
PubChem CID145101798
Molecular FormulaC21H29F2N3OS
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide
SMILESC/C=C\C(=C/C)C1CC[C@H](C)N(Cc2cc(F)c(C(C)C(=O)NN)cc2F)S1
InChIInChI=1S/C21H29F2N3OS/c1-5-7-15(6-2)20-9-8-13(3)26(28-20)12-16-10-19(23)17(11-18(16)22)14(4)21(27)25-24/h5-7,10-11,13-14,20H,8-9,12,24H2,1-4H3,(H,25,27)/b7-5-,15-6+/t13-,14?,20?/m0/s1
InChIKeyZJAQKGWQHNQCDK-JDOCPIQLSA-N
XLogP4.58
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.58
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N'-cyclohexylsulfanyl-2-fluoro-3-methyl-5-(1-methylpiperidin-4-yl)benzohydrazide
CID 134581226
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-4-ylmethylsulfanyl)benzohydrazide
CID 134581492

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide (CID 145101798) is 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide is C/C=C\C(=C/C)C1CC[C@H](C)N(Cc2cc(F)c(C(C)C(=O)NN)cc2F)S1.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
The InChIKey is ZJAQKGWQHNQCDK-JDOCPIQLSA-N. The full InChI is InChI=1S/C21H29F2N3OS/c1-5-7-15(6-2)20-9-8-13(3)26(28-20)12-16-10-19(23)17(11-18(16)22)14(4)21(27)25-24/h5-7,10-11,13-14,20H,8-9,12,24H2,1-4H3,(H,25,27)/b7-5-,15-6+/t13-,14?,20?/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide has a molecular weight of 409.55 g/mol, XLogP of 4.58, 6 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-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide is sourced from PubChem (CID 145101798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).