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

C23H23N5O2S — CID 131704459

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1
InChIKeyMPNICXIXNBEDOD-KRWDZBQOSA-N
MW433.54 g/mol
LogP3.81
Rot. Bonds8

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

6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 131704459) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide
PubChem CID131704459
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1
InChIKeyMPNICXIXNBEDOD-KRWDZBQOSA-N
XLogP3.81
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
CID 123325142
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)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123812090
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)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile
CID 126627067
6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155340
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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide (CID 131704459) is 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is MPNICXIXNBEDOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.81, 8 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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 131704459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).