1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one

C26H34N2O2S — CID 42113390

IUPAC1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
SMILESCc1ccsc1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H34N2O2S/c1-20-13-18-31-25(20)26(30)28-16-9-21(10-17-28)7-8-24(29)27-14-11-23(12-15-27)19-22-5-3-2-4-6-22/h2-6,13,18,21,23H,7-12,14-17,19H2,1H3
InChIKeyWMPBITVQWJGSSB-UHFFFAOYSA-N
MW438.64 g/mol
LogP5.17
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one

1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one (PubChem CID 42113390) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
PubChem CID42113390
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
SMILESCc1ccsc1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H34N2O2S/c1-20-13-18-31-25(20)26(30)28-16-9-21(10-17-28)7-8-24(29)27-14-11-23(12-15-27)19-22-5-3-2-4-6-22/h2-6,13,18,21,23H,7-12,14-17,19H2,1H3
InChIKeyWMPBITVQWJGSSB-UHFFFAOYSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one (CID 42113390) is 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one is Cc1ccsc1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one?
The InChIKey is WMPBITVQWJGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-20-13-18-31-25(20)26(30)28-16-9-21(10-17-28)7-8-24(29)27-14-11-23(12-15-27)19-22-5-3-2-4-6-22/h2-6,13,18,21,23H,7-12,14-17,19H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one has a molecular weight of 438.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 42113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).