2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide

C19H26N6O3S — CID 46827176

IUPAC2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCC(C)C(Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C19H26N6O3S/c1-13(2)15(16(26)21-17(20)27)29-19-23-22-18(24-8-10-28-11-9-24)25(19)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H3,20,21,26,27)
InChIKeyKBOZYQLOQWETOD-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.47
Rot. Bonds7

About 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide

2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide (PubChem CID 46827176) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
PubChem CID46827176
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCC(C)C(Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C19H26N6O3S/c1-13(2)15(16(26)21-17(20)27)29-19-23-22-18(24-8-10-28-11-9-24)25(19)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H3,20,21,26,27)
InChIKeyKBOZYQLOQWETOD-UHFFFAOYSA-N
XLogP1.47
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide with MolForge

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Related Compounds

2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51210197
N-(benzylcarbamoyl)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500288
(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9304183
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 74637383
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 24558469
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 46827429
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 27780344
N-carbamoyl-2-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46445488
(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 41190619
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 27780471
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24622860

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
The IUPAC name of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide (CID 46827176) is 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide is CC(C)C(Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
The InChIKey is KBOZYQLOQWETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-13(2)15(16(26)21-17(20)27)29-19-23-22-18(24-8-10-28-11-9-24)25(19)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H3,20,21,26,27).
What are the key properties of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide has a molecular weight of 418.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 46827176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).