4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide

C23H26N2O3S — CID 33078927

IUPAC4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide
SMILESCOc1ccc(OC)c(CN(C(=O)CCCc2nc3ccccc3s2)C2CC2)c1
InChIInChI=1S/C23H26N2O3S/c1-27-18-12-13-20(28-2)16(14-18)15-25(17-10-11-17)23(26)9-5-8-22-24-19-6-3-4-7-21(19)29-22/h3-4,6-7,12-14,17H,5,8-11,15H2,1-2H3
InChIKeyWXQNKPQCLMKYDZ-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.83
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide (PubChem CID 33078927) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide
PubChem CID33078927
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide
SMILESCOc1ccc(OC)c(CN(C(=O)CCCc2nc3ccccc3s2)C2CC2)c1
InChIInChI=1S/C23H26N2O3S/c1-27-18-12-13-20(28-2)16(14-18)15-25(17-10-11-17)23(26)9-5-8-22-24-19-6-3-4-7-21(19)29-22/h3-4,6-7,12-14,17H,5,8-11,15H2,1-2H3
InChIKeyWXQNKPQCLMKYDZ-UHFFFAOYSA-N
XLogP4.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-ethoxyacetamide
CID 52574681
4-amino-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]pentanamide
CID 120560197
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
CID 78800940
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 33079090
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 46545952
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide (CID 33078927) is 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide is COc1ccc(OC)c(CN(C(=O)CCCc2nc3ccccc3s2)C2CC2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide?
The InChIKey is WXQNKPQCLMKYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-27-18-12-13-20(28-2)16(14-18)15-25(17-10-11-17)23(26)9-5-8-22-24-19-6-3-4-7-21(19)29-22/h3-4,6-7,12-14,17H,5,8-11,15H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide has a molecular weight of 410.54 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 33078927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).