4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine

C50H46N10O2S — CID 66829583

IUPAC4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
SMILESCN(c1cccnc1)c1ncccc1CC(c1cccnc1)c1cccc(N)n1.N#Cc1ccc(C(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C27H24N4O2S.C23H22N6/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31;1-29(19-8-5-12-26-16-19)23-17(6-4-13-27-23)14-20(18-7-3-11-25-15-18)21-9-2-10-22(24)28-21/h1-14,19,24,32-33H,15-17H2;2-13,15-16,20H,14H2,1H3,(H2,24,28)
InChIKeySZRFXVQYYRBYMA-UHFFFAOYSA-N
MW851.05 g/mol
LogP9.98
Rot. Bonds11

About 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine

4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine (PubChem CID 66829583) has the molecular formula C50H46N10O2S and a molecular weight of 851.05 g/mol. Its IUPAC name is 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
PubChem CID66829583
Molecular FormulaC50H46N10O2S
Molecular Weight851.05 g/mol
Exact Mass850.35
IUPAC Name4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
SMILESCN(c1cccnc1)c1ncccc1CC(c1cccnc1)c1cccc(N)n1.N#Cc1ccc(C(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C27H24N4O2S.C23H22N6/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31;1-29(19-8-5-12-26-16-19)23-17(6-4-13-27-23)14-20(18-7-3-11-25-15-18)21-9-2-10-22(24)28-21/h1-14,19,24,32-33H,15-17H2;2-13,15-16,20H,14H2,1H3,(H2,24,28)
InChIKeySZRFXVQYYRBYMA-UHFFFAOYSA-N
XLogP9.98
TPSA174.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine?
The IUPAC name of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine (CID 66829583) is 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine?
The canonical SMILES for 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine is CN(c1cccnc1)c1ncccc1CC(c1cccnc1)c1cccc(N)n1.N#Cc1ccc(C(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)cc1.
What is the InChIKey of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine?
The InChIKey is SZRFXVQYYRBYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S.C23H22N6/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31;1-29(19-8-5-12-26-16-19)23-17(6-4-13-27-23)14-20(18-7-3-11-25-15-18)21-9-2-10-22(24)28-21/h1-14,19,24,32-33H,15-17H2;2-13,15-16,20H,14H2,1H3,(H2,24,28).
What are the key properties of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine?
4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine has a molecular weight of 851.05 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile;6-[2-[2-[methyl(pyridin-3-yl)amino]-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine is sourced from PubChem (CID 66829583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).