(4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone

C21H27N3O2S — CID 90617100

IUPAC(4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCc1csc(C(=O)N2CCC(N3CCC(Oc4ccncc4)CC3)CC2)c1
InChIInChI=1S/C21H27N3O2S/c1-16-14-20(27-15-16)21(25)24-10-4-17(5-11-24)23-12-6-19(7-13-23)26-18-2-8-22-9-3-18/h2-3,8-9,14-15,17,19H,4-7,10-13H2,1H3
InChIKeyRDBFAPDUBZNHFW-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.60
Rot. Bonds4

About (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone

(4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 90617100) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID90617100
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCc1csc(C(=O)N2CCC(N3CCC(Oc4ccncc4)CC3)CC2)c1
InChIInChI=1S/C21H27N3O2S/c1-16-14-20(27-15-16)21(25)24-10-4-17(5-11-24)23-12-6-19(7-13-23)26-18-2-8-22-9-3-18/h2-3,8-9,14-15,17,19H,4-7,10-13H2,1H3
InChIKeyRDBFAPDUBZNHFW-UHFFFAOYSA-N
XLogP3.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone (CID 90617100) is (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone is Cc1csc(C(=O)N2CCC(N3CCC(Oc4ccncc4)CC3)CC2)c1.
What is the InChIKey of (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is RDBFAPDUBZNHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-16-14-20(27-15-16)21(25)24-10-4-17(5-11-24)23-12-6-19(7-13-23)26-18-2-8-22-9-3-18/h2-3,8-9,14-15,17,19H,4-7,10-13H2,1H3.
What are the key properties of (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone?
(4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 385.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiophen-2-yl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 90617100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).