N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide

C22H18N4O2S — CID 108518396

IUPACN'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)NCc4ccccn4)cc3)sc2c1
InChIInChI=1S/C22H18N4O2S/c1-14-5-10-18-19(12-14)29-22(26-18)15-6-8-16(9-7-15)25-21(28)20(27)24-13-17-4-2-3-11-23-17/h2-12H,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyVFHCSMYFCLBXKA-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.92
Rot. Bonds4

About N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide

N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 108518396) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID108518396
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)NCc4ccccn4)cc3)sc2c1
InChIInChI=1S/C22H18N4O2S/c1-14-5-10-18-19(12-14)29-22(26-18)15-6-8-16(9-7-15)25-21(28)20(27)24-13-17-4-2-3-11-23-17/h2-12H,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyVFHCSMYFCLBXKA-UHFFFAOYSA-N
XLogP3.92
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 46911624
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108525845
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529403
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
N'-[3-(dimethylamino)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529092
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002

Frequently Asked Questions

What is the IUPAC name of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide (CID 108518396) is N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide is Cc1ccc2nc(-c3ccc(NC(=O)C(=O)NCc4ccccn4)cc3)sc2c1.
What is the InChIKey of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is VFHCSMYFCLBXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14-5-10-18-19(12-14)29-22(26-18)15-6-8-16(9-7-15)25-21(28)20(27)24-13-17-4-2-3-11-23-17/h2-12H,13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 402.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 108518396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).