N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C25H21BN4O2S — CID 122182053

IUPACN-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIInChI=1S/C25H21BN4O2S/c1-30(25(31)23-16-33-24(28-23)19-6-4-14-27-15-19)20-8-10-21(11-9-20)32-17-26-13-12-18-5-2-3-7-22(18)29-26/h2-16,29H,17H2,1H3
InChIKeyJLHLDWMYWBQUEP-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.07
Rot. Bonds6

About N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 122182053) has the molecular formula C25H21BN4O2S and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID122182053
Molecular FormulaC25H21BN4O2S
Molecular Weight452.35 g/mol
Exact Mass452.15
IUPAC NameN-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIInChI=1S/C25H21BN4O2S/c1-30(25(31)23-16-33-24(28-23)19-6-4-14-27-15-19)20-8-10-21(11-9-20)32-17-26-13-12-18-5-2-3-7-22(18)29-26/h2-16,29H,17H2,1H3
InChIKeyJLHLDWMYWBQUEP-UHFFFAOYSA-N
XLogP5.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 122182053) is N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is CN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1.
What is the InChIKey of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JLHLDWMYWBQUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BN4O2S/c1-30(25(31)23-16-33-24(28-23)19-6-4-14-27-15-19)20-8-10-21(11-9-20)32-17-26-13-12-18-5-2-3-7-22(18)29-26/h2-16,29H,17H2,1H3.
What are the key properties of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 452.35 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122182053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).