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

C23H24N2O4S — CID 18932218

IUPACmethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
SMILESCOC(=O)N(C(=O)C1CCCC1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C23H24N2O4S/c1-15-13-17(29-14-21-24-18-9-5-6-10-20(18)30-21)11-12-19(15)25(23(27)28-2)22(26)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3
InChIKeyFARWKHIWWIMMBN-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.47
Rot. Bonds5

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

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate (PubChem CID 18932218) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
PubChem CID18932218
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
SMILESCOC(=O)N(C(=O)C1CCCC1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C23H24N2O4S/c1-15-13-17(29-14-21-24-18-9-5-6-10-20(18)30-21)11-12-19(15)25(23(27)28-2)22(26)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3
InChIKeyFARWKHIWWIMMBN-UHFFFAOYSA-N
XLogP5.47
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.47
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-butanoylcarbamate
CID 18932322
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-pentanoylcarbamate
CID 18932253
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
ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]propanoate
CID 18932127
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
CID 18932243
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-[2-(oxan-2-yloxy)ethyl]acetamide
CID 18932241
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate?
The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate (CID 18932218) is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate.
What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate?
The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate is COC(=O)N(C(=O)C1CCCC1)c1ccc(OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate?
The InChIKey is FARWKHIWWIMMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-13-17(29-14-21-24-18-9-5-6-10-20(18)30-21)11-12-19(15)25(23(27)28-2)22(26)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3.
What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate?
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate has a molecular weight of 424.52 g/mol, XLogP of 5.47, 5 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-(cyclopentanecarbonyl)carbamate is sourced from PubChem (CID 18932218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).