[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone

C36H40N4O4S — CID 175215038

IUPAC[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone
SMILESCOc1ccccc1CC1(O)CCN(C(=O)[C@@H]2CCN(C(=O)c3sc(-c4ccc(C)nc4)nc3C)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C36H40N4O4S/c1-24-13-14-28(22-37-24)33-38-25(2)32(45-33)35(42)40-18-15-29(30(23-40)26-9-5-4-6-10-26)34(41)39-19-16-36(43,17-20-39)21-27-11-7-8-12-31(27)44-3/h4-14,22,29-30,43H,15-21,23H2,1-3H3/t29-,30+/m1/s1
InChIKeyGVWWHXNEEKEPHU-IHLOFXLRSA-N
MW624.81 g/mol
LogP5.67
Rot. Bonds7

About [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone

[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone (PubChem CID 175215038) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone
PubChem CID175215038
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Name[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone
SMILESCOc1ccccc1CC1(O)CCN(C(=O)[C@@H]2CCN(C(=O)c3sc(-c4ccc(C)nc4)nc3C)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C36H40N4O4S/c1-24-13-14-28(22-37-24)33-38-25(2)32(45-33)35(42)40-18-15-29(30(23-40)26-9-5-4-6-10-26)34(41)39-19-16-36(43,17-20-39)21-27-11-7-8-12-31(27)44-3/h4-14,22,29-30,43H,15-21,23H2,1-3H3/t29-,30+/m1/s1
InChIKeyGVWWHXNEEKEPHU-IHLOFXLRSA-N
XLogP5.67
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-one
CID 138608154
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-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540650
7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155707753
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]-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 138539674
7-cyclopentyl-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]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608488
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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 138539778
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]-9-methylpyrimido[4,5-b]indol-4-one
CID 138608313
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-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540304
3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540004
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-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540314
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-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 138540665
7-buta-2,3-dienyl-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]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608302

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone?
The IUPAC name of [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone (CID 175215038) is [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone?
The canonical SMILES for [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone is COc1ccccc1CC1(O)CCN(C(=O)[C@@H]2CCN(C(=O)c3sc(-c4ccc(C)nc4)nc3C)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone?
The InChIKey is GVWWHXNEEKEPHU-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-24-13-14-28(22-37-24)33-38-25(2)32(45-33)35(42)40-18-15-29(30(23-40)26-9-5-4-6-10-26)34(41)39-19-16-36(43,17-20-39)21-27-11-7-8-12-31(27)44-3/h4-14,22,29-30,43H,15-21,23H2,1-3H3/t29-,30+/m1/s1.
What are the key properties of [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone?
[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone has a molecular weight of 624.81 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidin-4-yl]methanone is sourced from PubChem (CID 175215038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).