(4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone

C17H22N2O2S — CID 139011813

IUPAC(4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone
SMILESCc1ccc(-c2c[nH]cc2C(=O)N2CCC(O)C(C)(C)C2)s1
InChIInChI=1S/C17H22N2O2S/c1-11-4-5-14(22-11)12-8-18-9-13(12)16(21)19-7-6-15(20)17(2,3)10-19/h4-5,8-9,15,18,20H,6-7,10H2,1-3H3
InChIKeyJFVQHRLCOFRBEO-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.28
Rot. Bonds2

About (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone

(4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone (PubChem CID 139011813) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone
PubChem CID139011813
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone
SMILESCc1ccc(-c2c[nH]cc2C(=O)N2CCC(O)C(C)(C)C2)s1
InChIInChI=1S/C17H22N2O2S/c1-11-4-5-14(22-11)12-8-18-9-13(12)16(21)19-7-6-15(20)17(2,3)10-19/h4-5,8-9,15,18,20H,6-7,10H2,1-3H3
InChIKeyJFVQHRLCOFRBEO-UHFFFAOYSA-N
XLogP3.28
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone (CID 139011813) is (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone is Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(O)C(C)(C)C2)s1.
What is the InChIKey of (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone?
The InChIKey is JFVQHRLCOFRBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-4-5-14(22-11)12-8-18-9-13(12)16(21)19-7-6-15(20)17(2,3)10-19/h4-5,8-9,15,18,20H,6-7,10H2,1-3H3.
What are the key properties of (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone?
(4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone has a molecular weight of 318.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,3-dimethylpiperidin-1-yl)-[4-(5-methylthiophen-2-yl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 139011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).