N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide

C25H31N3O2S — CID 53383025

IUPACN-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O2S/c1-25(24(30)26-16-20-8-4-2-5-9-20)19-31-18-23(29)28(25)22-12-14-27(15-13-22)17-21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,26,30)
InChIKeyOYFSJSYIRWDBEU-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.30
Rot. Bonds6

About N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide

N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383025) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide
PubChem CID53383025
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O2S/c1-25(24(30)26-16-20-8-4-2-5-9-20)19-31-18-23(29)28(25)22-12-14-27(15-13-22)17-21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,26,30)
InChIKeyOYFSJSYIRWDBEU-UHFFFAOYSA-N
XLogP3.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide (CID 53383025) is N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide is CC1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is OYFSJSYIRWDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-25(24(30)26-16-20-8-4-2-5-9-20)19-31-18-23(29)28(25)22-12-14-27(15-13-22)17-21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,26,30).
What are the key properties of N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide?
N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).