[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate

C21H22N2O3S — CID 39910810

IUPAC[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCCCN(C(=O)c1ccc(OC(C)=O)cc1)c1nc2ccc(C)cc2s1
InChIInChI=1S/C21H22N2O3S/c1-4-5-12-23(21-22-18-11-6-14(2)13-19(18)27-21)20(25)16-7-9-17(10-8-16)26-15(3)24/h6-11,13H,4-5,12H2,1-3H3
InChIKeyNPVDUEQJNNIRGF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.98
Rot. Bonds6

About [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate

[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 39910810) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID39910810
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCCCN(C(=O)c1ccc(OC(C)=O)cc1)c1nc2ccc(C)cc2s1
InChIInChI=1S/C21H22N2O3S/c1-4-5-12-23(21-22-18-11-6-14(2)13-19(18)27-21)20(25)16-7-9-17(10-8-16)26-15(3)24/h6-11,13H,4-5,12H2,1-3H3
InChIKeyNPVDUEQJNNIRGF-UHFFFAOYSA-N
XLogP4.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
CID 7208577
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43963434
3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925036
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621
N-[3-(dimethylamino)propyl]-3,5-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208540
4-(diethylamino)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344879
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208561
3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7162474

Frequently Asked Questions

What is the IUPAC name of [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (CID 39910810) is [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is CCCCN(C(=O)c1ccc(OC(C)=O)cc1)c1nc2ccc(C)cc2s1.
What is the InChIKey of [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is NPVDUEQJNNIRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-5-12-23(21-22-18-11-6-14(2)13-19(18)27-21)20(25)16-7-9-17(10-8-16)26-15(3)24/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 382.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 39910810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).