6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide

C22H21N5O2S — CID 123325142

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(CO)c1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-23-22(29)16-11-24-21(26-15-7-8-17-20(9-15)30-13-25-17)10-18(16)27-19(12-28)14-5-3-2-4-6-14/h2-11,13,19,28H,12H2,1H3,(H,23,29)(H2,24,26,27)
InChIKeySOQDSWCPJNRWBD-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.94
Rot. Bonds7

About 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide (PubChem CID 123325142) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
PubChem CID123325142
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(CO)c1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-23-22(29)16-11-24-21(26-15-7-8-17-20(9-15)30-13-25-17)10-18(16)27-19(12-28)14-5-3-2-4-6-14/h2-11,13,19,28H,12H2,1H3,(H,23,29)(H2,24,26,27)
InChIKeySOQDSWCPJNRWBD-UHFFFAOYSA-N
XLogP3.94
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide
CID 131704459
6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile
CID 126627067
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide
CID 123318265
6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
CID 144624892
6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123936594
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)pyridine-3-carboxylic acid
CID 90134418
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 118410802
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 123832047
6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 123773113
6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123812090
4-[(2-hydroxy-1-phenylethyl)amino]-6-(4-piperidin-1-ylanilino)pyridine-3-carboxamide
CID 67502011
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155078

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide (CID 123325142) is 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(CO)c1ccccc1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide?
The InChIKey is SOQDSWCPJNRWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-23-22(29)16-11-24-21(26-15-7-8-17-20(9-15)30-13-25-17)10-18(16)27-19(12-28)14-5-3-2-4-6-14/h2-11,13,19,28H,12H2,1H3,(H,23,29)(H2,24,26,27).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 123325142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).