3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

C20H22N2O2S — CID 3483911

IUPAC3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-4-5-11-24-16-8-6-7-15(12-16)19(23)22-20-21-18-14(3)13(2)9-10-17(18)25-20/h6-10,12H,4-5,11H2,1-3H3,(H,21,22,23)
InChIKeyAJORSRMIALUEOX-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.34
Rot. Bonds6

About 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3483911) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID3483911
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-4-5-11-24-16-8-6-7-15(12-16)19(23)22-20-21-18-14(3)13(2)9-10-17(18)25-20/h6-10,12H,4-5,11H2,1-3H3,(H,21,22,23)
InChIKeyAJORSRMIALUEOX-UHFFFAOYSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192918
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 19218735
3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8670645
3-(dimethylamino)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 121082978
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964148
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235388
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235389
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 3483911) is 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)Nc2nc3c(C)c(C)ccc3s2)c1.
What is the InChIKey of 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is AJORSRMIALUEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-4-5-11-24-16-8-6-7-15(12-16)19(23)22-20-21-18-14(3)13(2)9-10-17(18)25-20/h6-10,12H,4-5,11H2,1-3H3,(H,21,22,23).
What are the key properties of 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 354.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3483911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).