3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide

C24H23N3O2S — CID 55556956

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide
SMILESCOc1cc(CNC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)ccn1
InChIInChI=1S/C24H23N3O2S/c1-24(18-8-4-3-5-9-18,15-22-27-19-10-6-7-11-20(19)30-22)23(28)26-16-17-12-13-25-21(14-17)29-2/h3-14H,15-16H2,1-2H3,(H,26,28)
InChIKeyPCQIDYAQAPUOQR-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.52
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide (PubChem CID 55556956) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide
PubChem CID55556956
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide
SMILESCOc1cc(CNC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)ccn1
InChIInChI=1S/C24H23N3O2S/c1-24(18-8-4-3-5-9-18,15-22-27-19-10-6-7-11-20(19)30-22)23(28)26-16-17-12-13-25-21(14-17)29-2/h3-14H,15-16H2,1-2H3,(H,26,28)
InChIKeyPCQIDYAQAPUOQR-UHFFFAOYSA-N
XLogP4.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524689
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-amino-2-cyclopropyl-N-[(2-methoxy-4-pyridinyl)methyl]propanamide
CID 62997542
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-(piperidin-3-ylmethyl)propanamide
CID 119461907
3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]-N-ethylbenzamide
CID 75857663
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide (CID 55556956) is 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide is COc1cc(CNC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)ccn1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide?
The InChIKey is PCQIDYAQAPUOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-24(18-8-4-3-5-9-18,15-22-27-19-10-6-7-11-20(19)30-22)23(28)26-16-17-12-13-25-21(14-17)29-2/h3-14H,15-16H2,1-2H3,(H,26,28).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide has a molecular weight of 417.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 55556956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).