[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid

C28H23F2N5O5S — CID 155057517

IUPAC[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid
SMILESCOc1cnc2c(-c3nc4c(C(F)F)cc5c(c4s3)OCC(CN(C(=O)O)c3ccnc(C)c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H23F2N5O5S/c1-13-6-18(22-19(7-13)33-21(38-3)10-32-22)27-34-23-17(26(29)30)9-20-24(25(23)41-27)39-12-16(40-20)11-35(28(36)37)15-4-5-31-14(2)8-15/h4-10,16,26H,11-12H2,1-3H3,(H,36,37)
InChIKeyMVERAXYASFZBOO-UHFFFAOYSA-N
MW579.59 g/mol
LogP6.19
Rot. Bonds6

About [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid

[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid (PubChem CID 155057517) has the molecular formula C28H23F2N5O5S and a molecular weight of 579.59 g/mol. Its IUPAC name is [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid.

Molecular Properties

Compound Name[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid
PubChem CID155057517
Molecular FormulaC28H23F2N5O5S
Molecular Weight579.59 g/mol
Exact Mass579.14
IUPAC Name[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid
SMILESCOc1cnc2c(-c3nc4c(C(F)F)cc5c(c4s3)OCC(CN(C(=O)O)c3ccnc(C)c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H23F2N5O5S/c1-13-6-18(22-19(7-13)33-21(38-3)10-32-22)27-34-23-17(26(29)30)9-20-24(25(23)41-27)39-12-16(40-20)11-35(28(36)37)15-4-5-31-14(2)8-15/h4-10,16,26H,11-12H2,1-3H3,(H,36,37)
InChIKeyMVERAXYASFZBOO-UHFFFAOYSA-N
XLogP6.19
TPSA119.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid?
The IUPAC name of [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid (CID 155057517) is [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid.
What is the SMILES notation for [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid?
The canonical SMILES for [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid is COc1cnc2c(-c3nc4c(C(F)F)cc5c(c4s3)OCC(CN(C(=O)O)c3ccnc(C)c3)O5)cc(C)cc2n1.
What is the InChIKey of [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid?
The InChIKey is MVERAXYASFZBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O5S/c1-13-6-18(22-19(7-13)33-21(38-3)10-32-22)27-34-23-17(26(29)30)9-20-24(25(23)41-27)39-12-16(40-20)11-35(28(36)37)15-4-5-31-14(2)8-15/h4-10,16,26H,11-12H2,1-3H3,(H,36,37).
What are the key properties of [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid?
[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid has a molecular weight of 579.59 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid is sourced from PubChem (CID 155057517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).