ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate

C22H23N3O4S — CID 55600379

IUPACethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)nc1C
InChIInChI=1S/C22H23N3O4S/c1-3-28-21(27)16-10-11-18(23-14(16)2)20(26)25(13-15-7-6-12-29-15)22-24-17-8-4-5-9-19(17)30-22/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3
InChIKeyLFSZYYLXSRKQAJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.00
Rot. Bonds6

About ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600379) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55600379
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)nc1C
InChIInChI=1S/C22H23N3O4S/c1-3-28-21(27)16-10-11-18(23-14(16)2)20(26)25(13-15-7-6-12-29-15)22-24-17-8-4-5-9-19(17)30-22/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3
InChIKeyLFSZYYLXSRKQAJ-UHFFFAOYSA-N
XLogP4.00
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51923609
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 42892188

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate (CID 55600379) is ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)nc1C.
What is the InChIKey of ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is LFSZYYLXSRKQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-28-21(27)16-10-11-18(23-14(16)2)20(26)25(13-15-7-6-12-29-15)22-24-17-8-4-5-9-19(17)30-22/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3.
What are the key properties of ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).