methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate

C22H25N3O4S — CID 156794747

IUPACmethanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
SMILESCO.COC(=O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1ccccn1
InChIInChI=1S/C21H21N3O3S.CH4O/c1-27-21(26)14-11-17-18(28-20(24-17)13-7-3-2-4-8-13)12-16(14)23-19(25)15-9-5-6-10-22-15;1-2/h5-6,9-13H,2-4,7-8H2,1H3,(H,23,25);2H,1H3
InChIKeyUFKFTKUQEKUQQW-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.39
Rot. Bonds4

About methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate

methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate (PubChem CID 156794747) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
PubChem CID156794747
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
SMILESCO.COC(=O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1ccccn1
InChIInChI=1S/C21H21N3O3S.CH4O/c1-27-21(26)14-11-17-18(28-20(24-17)13-7-3-2-4-8-13)12-16(14)23-19(25)15-9-5-6-10-22-15;1-2/h5-6,9-13H,2-4,7-8H2,1H3,(H,23,25);2H,1H3
InChIKeyUFKFTKUQEKUQQW-UHFFFAOYSA-N
XLogP4.39
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156530619
N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 156533442
methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate
CID 156794818
N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
CID 157030427
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 157030410
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide
CID 156794494
tert-butyl N-(2-cyclohexyl-5-methoxy-1,3-benzothiazol-6-yl)carbamate
CID 164568151
N-[5-methoxy-2-(4-propan-2-ylcyclohexyl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 160780388
methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate
CID 170036682
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
CID 170057840
methyl 2-[[2-(cycloheptylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109089488

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate (CID 156794747) is methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate is CO.COC(=O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1ccccn1.
What is the InChIKey of methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate?
The InChIKey is UFKFTKUQEKUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S.CH4O/c1-27-21(26)14-11-17-18(28-20(24-17)13-7-3-2-4-8-13)12-16(14)23-19(25)15-9-5-6-10-22-15;1-2/h5-6,9-13H,2-4,7-8H2,1H3,(H,23,25);2H,1H3.
What are the key properties of methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate?
methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 156794747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).