5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C15H25N3O3S — CID 90569093

IUPAC5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCSCC2CN2CCOCC2)N1
InChIInChI=1S/C15H25N3O3S/c19-14-3-2-13(16-14)15(20)18-4-1-9-22-11-12(18)10-17-5-7-21-8-6-17/h12-13H,1-11H2,(H,16,19)
InChIKeySBYXBCUBFMBUBE-UHFFFAOYSA-N
MW327.45 g/mol
LogP-0.07
Rot. Bonds3

About 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90569093) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90569093
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCSCC2CN2CCOCC2)N1
InChIInChI=1S/C15H25N3O3S/c19-14-3-2-13(16-14)15(20)18-4-1-9-22-11-12(18)10-17-5-7-21-8-6-17/h12-13H,1-11H2,(H,16,19)
InChIKeySBYXBCUBFMBUBE-UHFFFAOYSA-N
XLogP-0.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90569093) is 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCSCC2CN2CCOCC2)N1.
What is the InChIKey of 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is SBYXBCUBFMBUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c19-14-3-2-13(16-14)15(20)18-4-1-9-22-11-12(18)10-17-5-7-21-8-6-17/h12-13H,1-11H2,(H,16,19).
What are the key properties of 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 327.45 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).