N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide

C23H24N2O2S — CID 68984215

IUPACN-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCCCC#CCCCOc1cccc(N(C)C(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C23H24N2O2S/c1-3-4-5-6-7-8-14-27-20-11-9-10-19(16-20)25(2)23(26)18-12-13-21-22(15-18)28-17-24-21/h9-13,15-17H,3-4,7-8,14H2,1-2H3
InChIKeyPNRJOLOMPMLVCO-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.54
Rot. Bonds7

About N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide

N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 68984215) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID68984215
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC NameN-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCCCC#CCCCOc1cccc(N(C)C(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C23H24N2O2S/c1-3-4-5-6-7-8-14-27-20-11-9-10-19(16-20)25(2)23(26)18-12-13-21-22(15-18)28-17-24-21/h9-13,15-17H,3-4,7-8,14H2,1-2H3
InChIKeyPNRJOLOMPMLVCO-UHFFFAOYSA-N
XLogP5.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hex-4-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 68732695
N-(3-hex-5-ynoxyphenyl)-N-methylquinoline-6-carboxamide
CID 87554261
N-(3-aminophenyl)-N-methyl-3-propoxybenzamide
CID 62918808
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide
CID 91389846
N-methyl-N-(3-oct-7-enoxyphenyl)quinoline-6-carboxamide
CID 68733496
N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60653832
N-(1,3-benzothiazol-5-yl)-3-butoxybenzamide
CID 18585520
2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
CID 61013428
N-(1,3-benzothiazol-6-yl)-2-(3-propoxyphenyl)acetamide
CID 68556665
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 17412880

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide (CID 68984215) is N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide is CCCC#CCCCOc1cccc(N(C)C(=O)c2ccc3ncsc3c2)c1.
What is the InChIKey of N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is PNRJOLOMPMLVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-3-4-5-6-7-8-14-27-20-11-9-10-19(16-20)25(2)23(26)18-12-13-21-22(15-18)28-17-24-21/h9-13,15-17H,3-4,7-8,14H2,1-2H3.
What are the key properties of N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 392.52 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 68984215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).