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

C25H34ClFN4O5S — CID 154989783

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

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Related Compounds

tert-butyl 4-[[4-[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 154989753
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926

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).