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

C22H25N5O3S — CID 87421368

IUPAC4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4NC(C)=O)sc3c2)ccn1
InChIInChI=1S/C22H25N5O3S/c1-13(28)25-16-5-3-4-6-17(16)26-22-27-18-8-7-14(12-20(18)31-22)30-15-9-10-24-19(11-15)21(29)23-2/h7-12,16-17H,3-6H2,1-2H3,(H,23,29)(H,25,28)(H,26,27)
InChIKeyNOVXZJPLMBHLCE-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.70
Rot. Bonds6

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

4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 87421368) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID87421368
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4NC(C)=O)sc3c2)ccn1
InChIInChI=1S/C22H25N5O3S/c1-13(28)25-16-5-3-4-6-17(16)26-22-27-18-8-7-14(12-20(18)31-22)30-15-9-10-24-19(11-15)21(29)23-2/h7-12,16-17H,3-6H2,1-2H3,(H,23,29)(H,25,28)(H,26,27)
InChIKeyNOVXZJPLMBHLCE-UHFFFAOYSA-N
XLogP3.70
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.70
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-(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
4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421242
4-[[2-[(1-benzoylpiperidin-3-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421251
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 24821933
4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 145047720
4-[2-(cyclopentylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 42642424
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 87421368) is 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4NC(C)=O)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is NOVXZJPLMBHLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13(28)25-16-5-3-4-6-17(16)26-22-27-18-8-7-14(12-20(18)31-22)30-15-9-10-24-19(11-15)21(29)23-2/h7-12,16-17H,3-6H2,1-2H3,(H,23,29)(H,25,28)(H,26,27).
What are the key properties of 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 87421368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).