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

C18H26N2O2S — CID 53383069

IUPACN-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide
SMILESCC(C)CCN1C(=O)CSCC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-14(2)9-10-20-16(21)12-23-13-18(20,3)17(22)19-11-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,22)
InChIKeyQKQBXHRUEJNQMU-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.68
Rot. Bonds6

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

N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383069) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide
PubChem CID53383069
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide
SMILESCC(C)CCN1C(=O)CSCC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-14(2)9-10-20-16(21)12-23-13-18(20,3)17(22)19-11-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,22)
InChIKeyQKQBXHRUEJNQMU-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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Related Compounds

(3R)-N-benzyl-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740266
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide
CID 53383057
N-benzyl-2-methyl-5-oxo-1-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 46247148
(2R)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92734308
(2S)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 92734293
(2R)-N-benzyl-2-methyl-1-[2-(2-methylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 92734431
(2R)-N-benzyl-1-[2-(2-chlorophenyl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92734433
(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 92719936
2-methyl-N,1-bis(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 46247100
N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide (CID 53383069) is N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide is CC(C)CCN1C(=O)CSCC1(C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is QKQBXHRUEJNQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14(2)9-10-20-16(21)12-23-13-18(20,3)17(22)19-11-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,22).
What are the key properties of N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide?
N-benzyl-3-methyl-4-(3-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-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).