1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C28H31N3O3S — CID 112810595

IUPAC1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CCC(C(=O)Nc3ccc(CN4CCOCC4)cc3)C2c2cccs2)cc1
InChIInChI=1S/C28H31N3O3S/c1-20-4-10-23(11-5-20)31-26(32)13-12-24(27(31)25-3-2-18-35-25)28(33)29-22-8-6-21(7-9-22)19-30-14-16-34-17-15-30/h2-11,18,24,27H,12-17,19H2,1H3,(H,29,33)
InChIKeyDGWRAVJPMJTIKQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.01
Rot. Bonds6

About 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 112810595) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
PubChem CID112810595
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CCC(C(=O)Nc3ccc(CN4CCOCC4)cc3)C2c2cccs2)cc1
InChIInChI=1S/C28H31N3O3S/c1-20-4-10-23(11-5-20)31-26(32)13-12-24(27(31)25-3-2-18-35-25)28(33)29-22-8-6-21(7-9-22)19-30-14-16-34-17-15-30/h2-11,18,24,27H,12-17,19H2,1H3,(H,29,33)
InChIKeyDGWRAVJPMJTIKQ-UHFFFAOYSA-N
XLogP5.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 112810595) is 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is Cc1ccc(N2C(=O)CCC(C(=O)Nc3ccc(CN4CCOCC4)cc3)C2c2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The InChIKey is DGWRAVJPMJTIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-20-4-10-23(11-5-20)31-26(32)13-12-24(27(31)25-3-2-18-35-25)28(33)29-22-8-6-21(7-9-22)19-30-14-16-34-17-15-30/h2-11,18,24,27H,12-17,19H2,1H3,(H,29,33).
What are the key properties of 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 112810595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).