4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

C32H29FN6O5S — CID 70650075

IUPAC4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O5S/c1-44-28-18-24(31(41)38-14-16-45(42,43)17-15-38)8-12-27(28)35-32-36-29-13-9-25(20-39(29)37-32)22-4-6-23(7-5-22)30(40)34-19-21-2-10-26(33)11-3-21/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
InChIKeyLNMGIDGEJXKTPI-UHFFFAOYSA-N
MW628.69 g/mol
LogP4.09
Rot. Bonds8

About 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 70650075) has the molecular formula C32H29FN6O5S and a molecular weight of 628.69 g/mol. Its IUPAC name is 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID70650075
Molecular FormulaC32H29FN6O5S
Molecular Weight628.69 g/mol
Exact Mass628.19
IUPAC Name4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O5S/c1-44-28-18-24(31(41)38-14-16-45(42,43)17-15-38)8-12-27(28)35-32-36-29-13-9-25(20-39(29)37-32)22-4-6-23(7-5-22)30(40)34-19-21-2-10-26(33)11-3-21/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
InChIKeyLNMGIDGEJXKTPI-UHFFFAOYSA-N
XLogP4.09
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 70650075) is 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is COc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is LNMGIDGEJXKTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O5S/c1-44-28-18-24(31(41)38-14-16-45(42,43)17-15-38)8-12-27(28)35-32-36-29-13-9-25(20-39(29)37-32)22-4-6-23(7-5-22)30(40)34-19-21-2-10-26(33)11-3-21/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37).
What are the key properties of 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 628.69 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 70650075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).