N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C21H17N3OS — CID 1227034

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3OS/c1-15(25)24(14-16-5-4-12-22-13-16)18-10-8-17(9-11-18)21-23-19-6-2-3-7-20(19)26-21/h2-13H,14H2,1H3
InChIKeyUGXFQEUACCBNIG-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.91
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 1227034) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID1227034
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3OS/c1-15(25)24(14-16-5-4-12-22-13-16)18-10-8-17(9-11-18)21-23-19-6-2-3-7-20(19)26-21/h2-13H,14H2,1H3
InChIKeyUGXFQEUACCBNIG-UHFFFAOYSA-N
XLogP4.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 1227034) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CC(=O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is UGXFQEUACCBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-15(25)24(14-16-5-4-12-22-13-16)18-10-8-17(9-11-18)21-23-19-6-2-3-7-20(19)26-21/h2-13H,14H2,1H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 359.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 1227034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).