N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide

C18H26N2O2S — CID 53383064

IUPACN-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide
SMILESCCC(C)CN1C(=O)CSCC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-4-14(2)11-20-16(21)12-23-13-18(20,3)17(22)19-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,19,22)
InChIKeyFHSKUNYZQNWNLX-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.68
Rot. Bonds6

About N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide

N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383064) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide
PubChem CID53383064
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide
SMILESCCC(C)CN1C(=O)CSCC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-4-14(2)11-20-16(21)12-23-13-18(20,3)17(22)19-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,19,22)
InChIKeyFHSKUNYZQNWNLX-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide (CID 53383064) is N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide is CCC(C)CN1C(=O)CSCC1(C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is FHSKUNYZQNWNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-4-14(2)11-20-16(21)12-23-13-18(20,3)17(22)19-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,19,22).
What are the key properties of N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).