3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one

C10H16N2O2S — CID 71797994

IUPAC3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCCC2)N1
InChIInChI=1S/C10H16N2O2S/c13-9-3-6-15-7-8(11-9)10(14)12-4-1-2-5-12/h8H,1-7H2,(H,11,13)
InChIKeyDVBBTSHNDMROAC-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.23
Rot. Bonds1

About 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one

3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71797994) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID71797994
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCCC2)N1
InChIInChI=1S/C10H16N2O2S/c13-9-3-6-15-7-8(11-9)10(14)12-4-1-2-5-12/h8H,1-7H2,(H,11,13)
InChIKeyDVBBTSHNDMROAC-UHFFFAOYSA-N
XLogP0.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one (CID 71797994) is 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCCC2)N1.
What is the InChIKey of 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is DVBBTSHNDMROAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c13-9-3-6-15-7-8(11-9)10(14)12-4-1-2-5-12/h8H,1-7H2,(H,11,13).
What are the key properties of 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one?
3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 228.32 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71797994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).