1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

C15H23N5O3S — CID 95871651

IUPAC1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(C[C@H]1COCCN1C(=O)CCn1cnnc1)N1CCSCC1
InChIInChI=1S/C15H23N5O3S/c21-14(1-2-18-11-16-17-12-18)20-3-6-23-10-13(20)9-15(22)19-4-7-24-8-5-19/h11-13H,1-10H2/t13-/m0/s1
InChIKeyJFTBOUWKMCZGDY-ZDUSSCGKSA-N
MW353.45 g/mol
LogP-0.14
Rot. Bonds5

About 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 95871651) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID95871651
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(C[C@H]1COCCN1C(=O)CCn1cnnc1)N1CCSCC1
InChIInChI=1S/C15H23N5O3S/c21-14(1-2-18-11-16-17-12-18)20-3-6-23-10-13(20)9-15(22)19-4-7-24-8-5-19/h11-13H,1-10H2/t13-/m0/s1
InChIKeyJFTBOUWKMCZGDY-ZDUSSCGKSA-N
XLogP-0.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 95871651) is 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(C[C@H]1COCCN1C(=O)CCn1cnnc1)N1CCSCC1.
What is the InChIKey of 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is JFTBOUWKMCZGDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N5O3S/c21-14(1-2-18-11-16-17-12-18)20-3-6-23-10-13(20)9-15(22)19-4-7-24-8-5-19/h11-13H,1-10H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 353.45 g/mol, XLogP of -0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 95871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).