1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone

C29H27N3O3S — CID 58431605

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C29H27N3O3S/c33-25(24-19-36-28(31-24)22-7-8-26-21(17-22)10-15-35-26)16-20-6-9-27(30-18-20)32-13-11-29(34,12-14-32)23-4-2-1-3-5-23/h1-9,17-19,34H,10-16H2
InChIKeySILSILWWCGGIQN-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.05
Rot. Bonds6

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 58431605) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
PubChem CID58431605
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C29H27N3O3S/c33-25(24-19-36-28(31-24)22-7-8-26-21(17-22)10-15-35-26)16-20-6-9-27(30-18-20)32-13-11-29(34,12-14-32)23-4-2-1-3-5-23/h1-9,17-19,34H,10-16H2
InChIKeySILSILWWCGGIQN-UHFFFAOYSA-N
XLogP5.05
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098352
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-piperazin-1-yl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098462
4-[(2-Isopropyl-1,3-thiazol-4-yl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 28956931
2-(2,3-Dihydrobenzofuran-5-yl)-N-(pyridin-2-yl)thiazole-4-carboxamide
CID 117795510
N-(4-Cyanopyridin-2-yl)-2-(2,3-dihydrobenzofuran-5-yl)thiazole-4-carboxamide
CID 117795513
2-(2,3-Dihydrobenzofuran-5-yl)-N-(3-hydroxypyridin-2-yl)thiazole-4-carboxamide
CID 117795649
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
CID 75471157
1-[4-[2-[[4-(5-Cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 44815941
1-[4-[2-[[4-(6-Methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 44817158
3-[4-[[6-[[2-Phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoic acid
CID 57837929
2-[6-(4-Hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 58431655
1-[2-(2,3-Dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431738

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (CID 58431605) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1csc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is SILSILWWCGGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c33-25(24-19-36-28(31-24)22-7-8-26-21(17-22)10-15-35-26)16-20-6-9-27(30-18-20)32-13-11-29(34,12-14-32)23-4-2-1-3-5-23/h1-9,17-19,34H,10-16H2.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 497.62 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58431605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).