methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate

C25H24FN3O5S — CID 140894414

IUPACmethyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)c(F)c1
InChIInChI=1S/C25H24FN3O5S/c1-34-24(30)19-4-5-21(23(26)15-19)17-29(25(31)28-11-13-35(32,33)14-12-28)22-8-6-18(7-9-22)20-3-2-10-27-16-20/h2-10,15-16H,11-14,17H2,1H3
InChIKeyQSZCHWZSMFCARU-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate

methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate (PubChem CID 140894414) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
PubChem CID140894414
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Namemethyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)c(F)c1
InChIInChI=1S/C25H24FN3O5S/c1-34-24(30)19-4-5-21(23(26)15-19)17-29(25(31)28-11-13-35(32,33)14-12-28)22-8-6-18(7-9-22)20-3-2-10-27-16-20/h2-10,15-16H,11-14,17H2,1H3
InChIKeyQSZCHWZSMFCARU-UHFFFAOYSA-N
XLogP3.53
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate (CID 140894414) is methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)c(F)c1.
What is the InChIKey of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate?
The InChIKey is QSZCHWZSMFCARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-34-24(30)19-4-5-21(23(26)15-19)17-29(25(31)28-11-13-35(32,33)14-12-28)22-8-6-18(7-9-22)20-3-2-10-27-16-20/h2-10,15-16H,11-14,17H2,1H3.
What are the key properties of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate?
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate has a molecular weight of 497.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).