4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid

C26H33FN4O5S — CID 151303799

IUPAC4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
SMILESCCN1CCN(Cc2ccc(N(Cc3ccc(C(=O)O)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C26H33FN4O5S/c1-2-28-9-11-29(12-10-28)18-20-3-7-23(8-4-20)31(26(34)30-13-15-37(35,36)16-14-30)19-22-6-5-21(25(32)33)17-24(22)27/h3-8,17H,2,9-16,18-19H2,1H3,(H,32,33)
InChIKeyOCYRNHKWFOQTKP-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.52
Rot. Bonds7

About 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid

4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid (PubChem CID 151303799) has the molecular formula C26H33FN4O5S and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
PubChem CID151303799
Molecular FormulaC26H33FN4O5S
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
SMILESCCN1CCN(Cc2ccc(N(Cc3ccc(C(=O)O)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C26H33FN4O5S/c1-2-28-9-11-29(12-10-28)18-20-3-7-23(8-4-20)31(26(34)30-13-15-37(35,36)16-14-30)19-22-6-5-21(25(32)33)17-24(22)27/h3-8,17H,2,9-16,18-19H2,1H3,(H,32,33)
InChIKeyOCYRNHKWFOQTKP-UHFFFAOYSA-N
XLogP2.52
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 159857887
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894377
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
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

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid (CID 151303799) is 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid is CCN1CCN(Cc2ccc(N(Cc3ccc(C(=O)O)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid?
The InChIKey is OCYRNHKWFOQTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O5S/c1-2-28-9-11-29(12-10-28)18-20-3-7-23(8-4-20)31(26(34)30-13-15-37(35,36)16-14-30)19-22-6-5-21(25(32)33)17-24(22)27/h3-8,17H,2,9-16,18-19H2,1H3,(H,32,33).
What are the key properties of 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid?
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid has a molecular weight of 532.64 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 151303799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).