[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone

C23H27NO3S — CID 45188684

IUPAC[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)C2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1
InChIInChI=1S/C23H27NO3S/c1-23(2,26)12-11-20-9-10-21(28-20)16-24-13-5-7-18(15-24)22(25)17-6-4-8-19(14-17)27-3/h4,6,8-10,14,18,26H,5,7,13,15-16H2,1-3H3
InChIKeyRVZVJOBVWVHGMI-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.97
Rot. Bonds5

About [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone

[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone (PubChem CID 45188684) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
PubChem CID45188684
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)C2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1
InChIInChI=1S/C23H27NO3S/c1-23(2,26)12-11-20-9-10-21(28-20)16-24-13-5-7-18(15-24)22(25)17-6-4-8-19(14-17)27-3/h4,6,8-10,14,18,26H,5,7,13,15-16H2,1-3H3
InChIKeyRVZVJOBVWVHGMI-UHFFFAOYSA-N
XLogP3.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45214065
(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45193687
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
(3-methoxyphenyl)-[(3R)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26393620
(3-methoxyphenyl)-(1-methylpiperidin-3-yl)methanone
CID 82389965
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42453819
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone (CID 45188684) is [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)C2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1.
What is the InChIKey of [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone?
The InChIKey is RVZVJOBVWVHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-23(2,26)12-11-20-9-10-21(28-20)16-24-13-5-7-18(15-24)22(25)17-6-4-8-19(14-17)27-3/h4,6,8-10,14,18,26H,5,7,13,15-16H2,1-3H3.
What are the key properties of [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone?
[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone has a molecular weight of 397.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 45188684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).