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

C30H29N3O3S — CID 58431738

IUPAC1-[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
SMILESCc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1
InChIInChI=1S/C30H29N3O3S/c1-20-28(37-29(32-20)23-8-9-26-22(18-23)11-16-36-26)25(34)17-21-7-10-27(31-19-21)33-14-12-30(35,13-15-33)24-5-3-2-4-6-24/h2-10,18-19,35H,11-17H2,1H3
InChIKeyXRBBWQSYNDBDMM-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.36
Rot. Bonds6

About 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

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 (PubChem CID 58431738) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID58431738
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Name1-[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
SMILESCc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1
InChIInChI=1S/C30H29N3O3S/c1-20-28(37-29(32-20)23-8-9-26-22(18-23)11-16-36-26)25(34)17-21-7-10-27(31-19-21)33-14-12-30(35,13-15-33)24-5-3-2-4-6-24/h2-10,18-19,35H,11-17H2,1H3
InChIKeyXRBBWQSYNDBDMM-UHFFFAOYSA-N
XLogP5.36
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[[5-(4-Phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 167489809
2-[[4-[3-Fluoro-4-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methylphenyl)pyridine-3-carboxylic acid
CID 169855008
1-[4-[2-[[4-(6-Methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 44817158
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
2-[(3S)-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66933008
2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67018862
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 68245590
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 68245793
2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 68518087
3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539723
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540514
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1.
What is the InChIKey of 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?
The InChIKey is XRBBWQSYNDBDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-20-28(37-29(32-20)23-8-9-26-22(18-23)11-16-36-26)25(34)17-21-7-10-27(31-19-21)33-14-12-30(35,13-15-33)24-5-3-2-4-6-24/h2-10,18-19,35H,11-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 511.65 g/mol, XLogP of 5.36, 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)-4-methyl-1,3-thiazol-5-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58431738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).