N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide

C27H19N3O2S — CID 43967332

IUPACN-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
SMILESO=C(C1c2ccccc2Oc2ccccc21)N(Cc1cccnc1)c1nc2ccccc2s1
InChIInChI=1S/C27H19N3O2S/c31-26(25-19-9-1-4-12-22(19)32-23-13-5-2-10-20(23)25)30(17-18-8-7-15-28-16-18)27-29-21-11-3-6-14-24(21)33-27/h1-16,25H,17H2
InChIKeyQQHDLAHTBBEEIU-UHFFFAOYSA-N
MW449.54 g/mol
LogP6.16
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide (PubChem CID 43967332) has the molecular formula C27H19N3O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
PubChem CID43967332
Molecular FormulaC27H19N3O2S
Molecular Weight449.54 g/mol
Exact Mass449.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
SMILESO=C(C1c2ccccc2Oc2ccccc21)N(Cc1cccnc1)c1nc2ccccc2s1
InChIInChI=1S/C27H19N3O2S/c31-26(25-19-9-1-4-12-22(19)32-23-13-5-2-10-20(23)25)30(17-18-8-7-15-28-16-18)27-29-21-11-3-6-14-24(21)33-27/h1-16,25H,17H2
InChIKeyQQHDLAHTBBEEIU-UHFFFAOYSA-N
XLogP6.16
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
CID 43967347
N-(1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 25284546
N-(1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 7597482
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 51696132
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43967569
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967194
N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967388
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986900
N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-9H-xanthene-9-carboxamide
CID 71781300
N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967171
N-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966667

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide (CID 43967332) is N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide is O=C(C1c2ccccc2Oc2ccccc21)N(Cc1cccnc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?
The InChIKey is QQHDLAHTBBEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O2S/c31-26(25-19-9-1-4-12-22(19)32-23-13-5-2-10-20(23)25)30(17-18-8-7-15-28-16-18)27-29-21-11-3-6-14-24(21)33-27/h1-16,25H,17H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43967332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).