(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide

C13H23N5O2S — CID 9378622

IUPAC(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)C)nnc1N1CCOCC1
InChIInChI=1S/C13H23N5O2S/c1-5-18-12(17-6-8-20-9-7-17)14-15-13(18)21-10(2)11(19)16(3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyMCLZKNHRRRKUOI-JTQLQIEISA-N
MW313.43 g/mol
LogP0.70
Rot. Bonds5

About (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide

(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide (PubChem CID 9378622) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
PubChem CID9378622
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)C)nnc1N1CCOCC1
InChIInChI=1S/C13H23N5O2S/c1-5-18-12(17-6-8-20-9-7-17)14-15-13(18)21-10(2)11(19)16(3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyMCLZKNHRRRKUOI-JTQLQIEISA-N
XLogP0.70
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 9378623
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17418205
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
(2S)-N-cyclopropyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378598
(2R)-N-cyclopentyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838465
(2R)-N-(tert-butylcarbamoyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992439
(2S)-1-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8905250
(2R)-1-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8905257
N-(cyclohexylmethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51209902
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8946089
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 9378605
4-[[(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 8838425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide (CID 9378622) is (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide is CCn1c(S[C@@H](C)C(=O)N(C)C)nnc1N1CCOCC1.
What is the InChIKey of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The InChIKey is MCLZKNHRRRKUOI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-5-18-12(17-6-8-20-9-7-17)14-15-13(18)21-10(2)11(19)16(3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide has a molecular weight of 313.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 9378622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).