4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

C23H28N4O3S — CID 87421242

IUPAC4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(CO)CC4CCCCC4)sc3c2)ccn1
InChIInChI=1S/C23H28N4O3S/c1-24-22(29)20-12-18(9-10-25-20)30-17-7-8-19-21(13-17)31-23(27-19)26-16(14-28)11-15-5-3-2-4-6-15/h7-10,12-13,15-16,28H,2-6,11,14H2,1H3,(H,24,29)(H,26,27)
InChIKeyUBOOXNRQPICSNT-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.59
Rot. Bonds8

About 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 87421242) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID87421242
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(CO)CC4CCCCC4)sc3c2)ccn1
InChIInChI=1S/C23H28N4O3S/c1-24-22(29)20-12-18(9-10-25-20)30-17-7-8-19-21(13-17)31-23(27-19)26-16(14-28)11-15-5-3-2-4-6-15/h7-10,12-13,15-16,28H,2-6,11,14H2,1H3,(H,24,29)(H,26,27)
InChIKeyUBOOXNRQPICSNT-UHFFFAOYSA-N
XLogP4.59
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 143564472
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368
4-[[2-(cyclohexylamino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89193535
(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 88879010
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
4-[[2-[(1-benzoylpiperidin-3-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421251
2-cyclohexyl-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]ethanol
CID 87421244
4-[2-(cycloheptylmethylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041264
4-[[2-(cyclohexylmethylamino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 71019338
2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol
CID 87421429
4-[2-(cyclopentylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 42642424

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 87421242) is 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(CO)CC4CCCCC4)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is UBOOXNRQPICSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-24-22(29)20-12-18(9-10-25-20)30-17-7-8-19-21(13-17)31-23(27-19)26-16(14-28)11-15-5-3-2-4-6-15/h7-10,12-13,15-16,28H,2-6,11,14H2,1H3,(H,24,29)(H,26,27).
What are the key properties of 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 87421242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).