6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide

C23H23N5O3S — CID 90155577

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIInChI=1S/C23H23N5O3S/c1-24-23(31)16-11-25-21(27-15-7-8-17-20(9-15)32-13-26-17)10-18(16)28-22(19(30)12-29)14-5-3-2-4-6-14/h2-11,13,19,22,29-30H,12H2,1H3,(H,24,31)(H2,25,27,28)/t19-,22+/m1/s1
InChIKeySQGHWOMLSGMJQF-KNQAVFIVSA-N
MW449.54 g/mol
LogP3.30
Rot. Bonds8

About 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 90155577) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
PubChem CID90155577
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIInChI=1S/C23H23N5O3S/c1-24-23(31)16-11-25-21(27-15-7-8-17-20(9-15)32-13-26-17)10-18(16)28-22(19(30)12-29)14-5-3-2-4-6-14/h2-11,13,19,22,29-30H,12H2,1H3,(H,24,31)(H2,25,27,28)/t19-,22+/m1/s1
InChIKeySQGHWOMLSGMJQF-KNQAVFIVSA-N
XLogP3.30
TPSA119.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155396
6-[(1,3-Benzothiazol-6-Yl)amino]-4-{[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]amino}-N-Methylpyridine-3-Carboxamide
CID 131704459
6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 156013713
(S)-6-(benzo[d]thiazol-6-ylamino)-4-(cyclopropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 90134669
6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90155107
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 90155292
6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90155293
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyridine-3-carboxamide
CID 90155311
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopentylamino)-N-methylpyridine-3-carboxamide
CID 90155375
6-[(1,3-Benzothiazol-6-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
CID 90155411
6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155029
4-[(4-acetamidocyclohexyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-methylpyridine-3-carboxamide
CID 137631374

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide (CID 90155577) is 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is SQGHWOMLSGMJQF-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-24-23(31)16-11-25-21(27-15-7-8-17-20(9-15)32-13-26-17)10-18(16)28-22(19(30)12-29)14-5-3-2-4-6-14/h2-11,13,19,22,29-30H,12H2,1H3,(H,24,31)(H2,25,27,28)/t19-,22+/m1/s1.
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 90155577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).