2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide

C31H29N3OS — CID 17066562

IUPAC2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1cc2sc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)nc2cc1-c1ccccc1
InChIInChI=1S/C31H29N3OS/c1-2-25-18-29-28(19-27(25)26-16-10-5-11-17-26)32-31(36-29)33-30(35)22-34(20-23-12-6-3-7-13-23)21-24-14-8-4-9-15-24/h3-19H,2,20-22H2,1H3,(H,32,33,35)
InChIKeyBFEXKBUXXMDFKG-UHFFFAOYSA-N
MW491.66 g/mol
LogP7.17
Rot. Bonds9

About 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide

2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 17066562) has the molecular formula C31H29N3OS and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID17066562
Molecular FormulaC31H29N3OS
Molecular Weight491.66 g/mol
Exact Mass491.20
IUPAC Name2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1cc2sc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)nc2cc1-c1ccccc1
InChIInChI=1S/C31H29N3OS/c1-2-25-18-29-28(19-27(25)26-16-10-5-11-17-26)32-31(36-29)33-30(35)22-34(20-23-12-6-3-7-13-23)21-24-14-8-4-9-15-24/h3-19H,2,20-22H2,1H3,(H,32,33,35)
InChIKeyBFEXKBUXXMDFKG-UHFFFAOYSA-N
XLogP7.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 17066562) is 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide is CCc1cc2sc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)nc2cc1-c1ccccc1.
What is the InChIKey of 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BFEXKBUXXMDFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3OS/c1-2-25-18-29-28(19-27(25)26-16-10-5-11-17-26)32-31(36-29)33-30(35)22-34(20-23-12-6-3-7-13-23)21-24-14-8-4-9-15-24/h3-19H,2,20-22H2,1H3,(H,32,33,35).
What are the key properties of 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide?
2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 491.66 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-N-(6-ethyl-5-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 17066562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).