[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

C37H35N7O4S2 — CID 145341940

IUPAC[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC(C)c3ccccn3)cs2)cc1.O=C(c1csc(-c2ncccn2)n1)N1CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H18N4O2S.C18H17N3O2S/c24-15-4-2-13(3-5-15)14-6-10-23(11-7-14)19(25)16-12-26-18(22-16)17-20-8-1-9-21-17;1-12(15-5-3-4-10-19-15)20-17(22)16-11-24-18(21-16)13-6-8-14(23-2)9-7-13/h1-5,8-9,12,14,24H,6-7,10-11H2;3-12H,1-2H3,(H,20,22)
InChIKeyCLEAIKHMFKTFHN-UHFFFAOYSA-N
MW705.87 g/mol
LogP7.03
Rot. Bonds8

About [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 145341940) has the molecular formula C37H35N7O4S2 and a molecular weight of 705.87 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID145341940
Molecular FormulaC37H35N7O4S2
Molecular Weight705.87 g/mol
Exact Mass705.22
IUPAC Name[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC(C)c3ccccn3)cs2)cc1.O=C(c1csc(-c2ncccn2)n1)N1CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H18N4O2S.C18H17N3O2S/c24-15-4-2-13(3-5-15)14-6-10-23(11-7-14)19(25)16-12-26-18(22-16)17-20-8-1-9-21-17;1-12(15-5-3-4-10-19-15)20-17(22)16-11-24-18(21-16)13-6-8-14(23-2)9-7-13/h1-5,8-9,12,14,24H,6-7,10-11H2;3-12H,1-2H3,(H,20,22)
InChIKeyCLEAIKHMFKTFHN-UHFFFAOYSA-N
XLogP7.03
TPSA143.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.87
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

5-(3-Methoxyphenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-2-(4-pyridinyl)pyrimidine
CID 42360958
bis(N-[3-(diethylamino)propyl]-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyrimidine-4-carboxamide);hydrate
CID 88127242
2-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 91272049
(2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one
CID 157147695
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3805697
2-(4-methoxyphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 46475102
(2S)-N-[(2R)-1-[(1R,5S)-3-[[4-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethylamino]-6-[[2-(hydroxymethyl)-4-pyridinyl]methylamino]-1,3,5-triazin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide
CID 172419798
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 23026658
2-[2-(4-methoxyphenyl)-5-oxopyrrolidin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952337
2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide
CID 58702460
4-(4-methoxyphenyl)-N-methyl-N-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazole-1-carboxamide
CID 66682493
2-(4-{2-[Bis-(4-methoxy-benzyl)-amino]-pyrimidin-5-yl}-2-morpholin-4-yl-5,6-dihydro-pyrrolo[2,3-d]pyrimidin-7-yl)-thiazole-4-carboxylic acid
CID 67385373

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (CID 145341940) is [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC(C)c3ccccn3)cs2)cc1.O=C(c1csc(-c2ncccn2)n1)N1CCC(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CLEAIKHMFKTFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.C18H17N3O2S/c24-15-4-2-13(3-5-15)14-6-10-23(11-7-14)19(25)16-12-26-18(22-16)17-20-8-1-9-21-17;1-12(15-5-3-4-10-19-15)20-17(22)16-11-24-18(21-16)13-6-8-14(23-2)9-7-13/h1-5,8-9,12,14,24H,6-7,10-11H2;3-12H,1-2H3,(H,20,22).
What are the key properties of [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 705.87 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone;2-(4-methoxyphenyl)-N-(1-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145341940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).