4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

C17H17N3OS — CID 2119428

IUPAC4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1cccnc1
InChIInChI=1S/C17H17N3OS/c21-16(19-12-13-5-4-10-18-11-13)8-3-9-17-20-14-6-1-2-7-15(14)22-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,19,21)
InChIKeyKFJRARFOFLBAAY-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.33
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 2119428) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID2119428
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1cccnc1
InChIInChI=1S/C17H17N3OS/c21-16(19-12-13-5-4-10-18-11-13)8-3-9-17-20-14-6-1-2-7-15(14)22-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,19,21)
InChIKeyKFJRARFOFLBAAY-UHFFFAOYSA-N
XLogP3.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 2119428) is 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is O=C(CCCc1nc2ccccc2s1)NCc1cccnc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is KFJRARFOFLBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c21-16(19-12-13-5-4-10-18-11-13)8-3-9-17-20-14-6-1-2-7-15(14)22-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,19,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 311.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 2119428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).