[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

C25H27NO3S — CID 45203079

IUPAC[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1
InChIInChI=1S/C25H27NO3S/c1-25(2,29)15-14-18-10-12-19(13-11-18)24(28)26-16-6-7-20(17-26)23(27)21-8-4-5-9-22(21)30-3/h4-5,8-13,20,29H,6-7,16-17H2,1-3H3
InChIKeyFNPOLYLRTAVKHJ-UHFFFAOYSA-N
MW421.56 g/mol
LogP4.27
Rot. Bonds4

About [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone

[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 45203079) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID45203079
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1
InChIInChI=1S/C25H27NO3S/c1-25(2,29)15-14-18-10-12-19(13-11-18)24(28)26-16-6-7-20(17-26)23(27)21-8-4-5-9-22(21)30-3/h4-5,8-13,20,29H,6-7,16-17H2,1-3H3
InChIKeyFNPOLYLRTAVKHJ-UHFFFAOYSA-N
XLogP4.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
CID 45241536
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25368531
(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
CID 45200802
(3S)-3-(2-methylsulfanylbenzoyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 25291677
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
cycloheptyl-(2-methylsulfanylphenyl)methanone
CID 115794815
N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45183967
(3S)-N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 42363244
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 133126113
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45226774
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone (CID 45203079) is [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1.
What is the InChIKey of [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is FNPOLYLRTAVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-25(2,29)15-14-18-10-12-19(13-11-18)24(28)26-16-6-7-20(17-26)23(27)21-8-4-5-9-22(21)30-3/h4-5,8-13,20,29H,6-7,16-17H2,1-3H3.
What are the key properties of [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone?
[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 421.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 45203079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).