N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide

C17H17N3OS — CID 18576679

IUPACN-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
SMILESCCCC(=O)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C17H17N3OS/c1-2-7-16(21)20(12-13-8-5-6-11-18-13)17-19-14-9-3-4-10-15(14)22-17/h3-6,8-11H,2,7,12H2,1H3
InChIKeyFVTKCXHVGDKOCI-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.02
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide

N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 18576679) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
PubChem CID18576679
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
SMILESCCCC(=O)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C17H17N3OS/c1-2-7-16(21)20(12-13-8-5-6-11-18-13)17-19-14-9-3-4-10-15(14)22-17/h3-6,8-11H,2,7,12H2,1H3
InChIKeyFVTKCXHVGDKOCI-UHFFFAOYSA-N
XLogP4.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide (CID 18576679) is N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide is CCCC(=O)N(Cc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is FVTKCXHVGDKOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-7-16(21)20(12-13-8-5-6-11-18-13)17-19-14-9-3-4-10-15(14)22-17/h3-6,8-11H,2,7,12H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 311.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 18576679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).