N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide

C29H25N3O2S — CID 43986283

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1cccc2sc(N(Cc3ccccn3)C(=O)CC(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C29H25N3O2S/c1-34-25-16-10-17-26-28(25)31-29(35-26)32(20-23-15-8-9-18-30-23)27(33)19-24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,24H,19-20H2,1H3
InChIKeyGPJCZOVBRPKSEF-UHFFFAOYSA-N
MW479.61 g/mol
LogP6.46
Rot. Bonds8

About N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 43986283) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID43986283
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1cccc2sc(N(Cc3ccccn3)C(=O)CC(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C29H25N3O2S/c1-34-25-16-10-17-26-28(25)31-29(35-26)32(20-23-15-8-9-18-30-23)27(33)19-24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,24H,19-20H2,1H3
InChIKeyGPJCZOVBRPKSEF-UHFFFAOYSA-N
XLogP6.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986154
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576576
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 43960859
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519165
3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055472
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519172
2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 16939199
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 18582045
(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986621
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)propanamide
CID 18582193
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986700
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 41362831

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide (CID 43986283) is N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide is COc1cccc2sc(N(Cc3ccccn3)C(=O)CC(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is GPJCZOVBRPKSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-34-25-16-10-17-26-28(25)31-29(35-26)32(20-23-15-8-9-18-30-23)27(33)19-24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,24H,19-20H2,1H3.
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 479.61 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-3,3-diphenyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 43986283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).