2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H18N6OS — CID 43987187

IUPAC2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)Cn3nnc4ccccc43)nc12
InChIInChI=1S/C22H18N6OS/c1-15-7-6-11-19-21(15)24-22(30-19)27(13-16-8-4-5-12-23-16)20(29)14-28-18-10-3-2-9-17(18)25-26-28/h2-12H,13-14H2,1H3
InChIKeyWTJHMJWVQYLAPD-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.98
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43987187) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID43987187
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)Cn3nnc4ccccc43)nc12
InChIInChI=1S/C22H18N6OS/c1-15-7-6-11-19-21(15)24-22(30-19)27(13-16-8-4-5-12-23-16)20(29)14-28-18-10-3-2-9-17(18)25-26-28/h2-12H,13-14H2,1H3
InChIKeyWTJHMJWVQYLAPD-UHFFFAOYSA-N
XLogP3.98
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzotriazol-1-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987159
2-(benzotriazol-1-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987607
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987178
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41019373
2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055322
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 41055349
2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987322
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide
CID 43986411
4-(dimethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519136
5-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18581987
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055351

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 43987187) is 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)Cn3nnc4ccccc43)nc12.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is WTJHMJWVQYLAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-15-7-6-11-19-21(15)24-22(30-19)27(13-16-8-4-5-12-23-16)20(29)14-28-18-10-3-2-9-17(18)25-26-28/h2-12H,13-14H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 414.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43987187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).