methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate

C21H22N2O4S — CID 18932322

IUPACmethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate
SMILESCCCC(=O)N(C(=O)OC)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H22N2O4S/c1-4-7-20(24)23(21(25)26-3)17-11-10-15(12-14(17)2)27-13-19-22-16-8-5-6-9-18(16)28-19/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyYOBJRJJMPJAEPH-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.08
Rot. Bonds6

About methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate (PubChem CID 18932322) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate
PubChem CID18932322
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate
SMILESCCCC(=O)N(C(=O)OC)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H22N2O4S/c1-4-7-20(24)23(21(25)26-3)17-11-10-15(12-14(17)2)27-13-19-22-16-8-5-6-9-18(16)28-19/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyYOBJRJJMPJAEPH-UHFFFAOYSA-N
XLogP5.08
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-pentanoylcarbamate
CID 18932253
ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]propanoate
CID 18932127
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate
CID 18932325
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate
CID 18932295
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
CID 18932218
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-prop-2-enylcarbamate
CID 18932380
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
CID 18932446
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate
CID 18932097
2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]ethyl acetate
CID 18932310
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
CID 18932243
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate
CID 67656109

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate?
The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate (CID 18932322) is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate.
What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate?
The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate is CCCC(=O)N(C(=O)OC)c1ccc(OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate?
The InChIKey is YOBJRJJMPJAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-7-20(24)23(21(25)26-3)17-11-10-15(12-14(17)2)27-13-19-22-16-8-5-6-9-18(16)28-19/h5-6,8-12H,4,7,13H2,1-3H3.
What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate?
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate has a molecular weight of 398.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate is sourced from PubChem (CID 18932322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).