6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile

C22H19N5OS — CID 126627067

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(Nc2ccc3ncsc3c2)cc1NC(CCO)c1ccccc1
InChIInChI=1S/C22H19N5OS/c23-12-16-13-24-22(26-17-6-7-19-21(10-17)29-14-25-19)11-20(16)27-18(8-9-28)15-4-2-1-3-5-15/h1-7,10-11,13-14,18,28H,8-9H2,(H2,24,26,27)
InChIKeyWMGSKTVXXBOPFH-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.84
Rot. Bonds7

About 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile

6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile (PubChem CID 126627067) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile
PubChem CID126627067
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(Nc2ccc3ncsc3c2)cc1NC(CCO)c1ccccc1
InChIInChI=1S/C22H19N5OS/c23-12-16-13-24-22(26-17-6-7-19-21(10-17)29-14-25-19)11-20(16)27-18(8-9-28)15-4-2-1-3-5-15/h1-7,10-11,13-14,18,28H,8-9H2,(H2,24,26,27)
InChIKeyWMGSKTVXXBOPFH-UHFFFAOYSA-N
XLogP4.84
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
CID 123325142
3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile
CID 107804835
6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide
CID 131704459
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
N-(1,3-benzothiazol-6-yl)-2-cyano-2-phenylacetamide
CID 107805412
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)pyridine-3-carboxylic acid
CID 90134418
N-(5-bromo-4-methyl-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 107801119
2-amino-2-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]ethanol
CID 141479548
5-(1,3-benzothiazol-5-ylamino)pyrazine-2-carbonitrile
CID 100621011
6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123936594
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol
CID 133329147

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile (CID 126627067) is 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile is N#Cc1cnc(Nc2ccc3ncsc3c2)cc1NC(CCO)c1ccccc1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile?
The InChIKey is WMGSKTVXXBOPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c23-12-16-13-24-22(26-17-6-7-19-21(10-17)29-14-25-19)11-20(16)27-18(8-9-28)15-4-2-1-3-5-15/h1-7,10-11,13-14,18,28H,8-9H2,(H2,24,26,27).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile?
6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile has a molecular weight of 401.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-4-[(3-hydroxy-1-phenylpropyl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 126627067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).