Skip to content

Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride

C25H34ClFN4O5S — CID 154989783

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(CN3CCNCC3)cc2)c(F)c1.Cl
InChIInChI=1S/C25H33FN4O5S.ClH/c1-35-24(31)20-4-5-21(23(26)16-20)18-30(25(32)29-12-14-36(33,34)15-13-29)22-6-2-19(3-7-22)17-28-10-8-27-9-11-28;/h2-7,16,27,33-34H,8-15,17-18H2,1H3;1H
InChIKeyUVIDYSXTHUVORE-UHFFFAOYSA-N
MW557.09 g/mol
LogP3.63
Rot. Bonds6

About Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride

Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride (PubChem CID 154989783) has the molecular formula C25H34ClFN4O5S and a molecular weight of 557.09 g/mol. Its IUPAC name is methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound NameMethyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
PubChem CID154989783
Molecular FormulaC25H34ClFN4O5S
Molecular Weight557.09 g/mol
Exact Mass556.19
IUPAC Namemethyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(CN3CCNCC3)cc2)c(F)c1.Cl
InChIInChI=1S/C25H33FN4O5S.ClH/c1-35-24(31)20-4-5-21(23(26)16-20)18-30(25(32)29-12-14-36(33,34)15-13-29)22-6-2-19(3-7-22)17-28-10-8-27-9-11-28;/h2-7,16,27,33-34H,8-15,17-18H2,1H3;1H
InChIKeyUVIDYSXTHUVORE-UHFFFAOYSA-N
XLogP3.63
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.09
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
The IUPAC name of Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride (CID 154989783) is methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride.
What is the SMILES notation for Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
The canonical SMILES for Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(CN3CCNCC3)cc2)c(F)c1.Cl.
What is the InChIKey of Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
The InChIKey is UVIDYSXTHUVORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5S.ClH/c1-35-24(31)20-4-5-21(23(26)16-20)18-30(25(32)29-12-14-36(33,34)15-13-29)22-6-2-19(3-7-22)17-28-10-8-27-9-11-28;/h2-7,16,27,33-34H,8-15,17-18H2,1H3;1H.
What are the key properties of Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride has a molecular weight of 557.09 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 154989783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.