3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride

C21H18ClN5OS — CID 161286249

IUPAC3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)c1sc(Nc2ncccn2)nc1-c1ccccn1
InChIInChI=1S/C21H17N5OS.ClH/c27-17(11-10-15-7-2-1-3-8-15)19-18(16-9-4-5-12-22-16)25-21(28-19)26-20-23-13-6-14-24-20;/h1-9,12-14H,10-11H2,(H,23,24,25,26);1H
InChIKeyGFLURUTUACLTGZ-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.98
Rot. Bonds7

About 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride

3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 161286249) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride
PubChem CID161286249
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)c1sc(Nc2ncccn2)nc1-c1ccccn1
InChIInChI=1S/C21H17N5OS.ClH/c27-17(11-10-15-7-2-1-3-8-15)19-18(16-9-4-5-12-22-16)25-21(28-19)26-20-23-13-6-14-24-20;/h1-9,12-14H,10-11H2,(H,23,24,25,26);1H
InChIKeyGFLURUTUACLTGZ-UHFFFAOYSA-N
XLogP4.98
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-ethylbutanoylamino)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970495
ethane;ethyl 2-[(3-methyl-2-pyridinyl)amino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 144727498
4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970731
2,4-dipyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227069
2-[(2-fluorophenyl)methyl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970777
2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227040
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
2-[tert-butyl(pyrimidin-2-yl)amino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 141362741
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
3-(6-pyridin-2-yl-3-pyridinyl)propanoic acid
CID 121355469
1-(4-hydroxy-2-pyridin-2-yl-1,3-thiazol-5-yl)propan-1-one
CID 136993019
3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963655

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride (CID 161286249) is 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride is Cl.O=C(CCc1ccccc1)c1sc(Nc2ncccn2)nc1-c1ccccn1.
What is the InChIKey of 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is GFLURUTUACLTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS.ClH/c27-17(11-10-15-7-2-1-3-8-15)19-18(16-9-4-5-12-22-16)25-21(28-19)26-20-23-13-6-14-24-20;/h1-9,12-14H,10-11H2,(H,23,24,25,26);1H.
What are the key properties of 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride?
3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 423.93 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-pyridin-2-yl-2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 161286249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).