N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide

C29H25N3OS — CID 41117433

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C
InChIInChI=1S/C29H25N3OS/c1-20-16-17-25-27(21(20)2)31-29(34-25)32(19-24-15-9-10-18-30-24)28(33)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-18,26H,19H2,1-2H3
InChIKeyAZNMOKWBGUDRCL-UHFFFAOYSA-N
MW463.61 g/mol
LogP6.67
Rot. Bonds6

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41117433) has the molecular formula C29H25N3OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41117433
Molecular FormulaC29H25N3OS
Molecular Weight463.61 g/mol
Exact Mass463.17
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C
InChIInChI=1S/C29H25N3OS/c1-20-16-17-25-27(21(20)2)31-29(34-25)32(19-24-15-9-10-18-30-24)28(33)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-18,26H,19H2,1-2H3
InChIKeyAZNMOKWBGUDRCL-UHFFFAOYSA-N
XLogP6.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide (CID 41117433) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is AZNMOKWBGUDRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3OS/c1-20-16-17-25-27(21(20)2)31-29(34-25)32(19-24-15-9-10-18-30-24)28(33)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-18,26H,19H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 463.61 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41117433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).