N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide

C23H22N3OS+ — CID 3520109

IUPACN-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cccc(-c2nc3ccc[nH+]c3s2)c1C)c1ccccc1
InChIInChI=1S/C23H21N3OS/c1-3-17(16-9-5-4-6-10-16)21(27)25-19-12-7-11-18(15(19)2)22-26-20-13-8-14-24-23(20)28-22/h4-14,17H,3H2,1-2H3,(H,25,27)/p+1
InChIKeyXWKBOACLLXQHKN-UHFFFAOYSA-O
MW388.52 g/mol
LogP5.22
Rot. Bonds5

About N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide

N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide (PubChem CID 3520109) has the molecular formula C23H22N3OS+ and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide
PubChem CID3520109
Molecular FormulaC23H22N3OS+
Molecular Weight388.52 g/mol
Exact Mass388.15
IUPAC NameN-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cccc(-c2nc3ccc[nH+]c3s2)c1C)c1ccccc1
InChIInChI=1S/C23H21N3OS/c1-3-17(16-9-5-4-6-10-16)21(27)25-19-12-7-11-18(15(19)2)22-26-20-13-8-14-24-23(20)28-22/h4-14,17H,3H2,1-2H3,(H,25,27)/p+1
InChIKeyXWKBOACLLXQHKN-UHFFFAOYSA-O
XLogP5.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-methylquinolin-5-yl)-2-phenylbutanamide
CID 51896436
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
(2R)-2-phenyl-N-(2-phenylphenyl)butanamide
CID 1328236
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
N-(3-acetamido-2-methylphenyl)-2-phenylpentanamide
CID 134019127
N-(2,6-dimethylphenyl)-2-phenylbutanamide
CID 4117919
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
CID 28692773
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
2-phenyl-N-pyridin-1-ium-4-ylbutanamide
CID 3621180
N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-2-phenothiazin-10-ylpropanamide
CID 43955372

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide?
The IUPAC name of N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide (CID 3520109) is N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide.
What is the SMILES notation for N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide?
The canonical SMILES for N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide is CCC(C(=O)Nc1cccc(-c2nc3ccc[nH+]c3s2)c1C)c1ccccc1.
What is the InChIKey of N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide?
The InChIKey is XWKBOACLLXQHKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3OS/c1-3-17(16-9-5-4-6-10-16)21(27)25-19-12-7-11-18(15(19)2)22-26-20-13-8-14-24-23(20)28-22/h4-14,17H,3H2,1-2H3,(H,25,27)/p+1.
What are the key properties of N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide?
N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide has a molecular weight of 388.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]-2-phenylbutanamide is sourced from PubChem (CID 3520109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).