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

C11H18N2O3S — CID 71797997

IUPAC3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCC(O)CC2)N1
InChIInChI=1S/C11H18N2O3S/c14-8-1-4-13(5-2-8)11(16)9-7-17-6-3-10(15)12-9/h8-9,14H,1-7H2,(H,12,15)
InChIKeyHRBAGOBYYSFRCU-UHFFFAOYSA-N
MW258.34 g/mol
LogP-0.41
Rot. Bonds1

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

3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71797997) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID71797997
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCC(O)CC2)N1
InChIInChI=1S/C11H18N2O3S/c14-8-1-4-13(5-2-8)11(16)9-7-17-6-3-10(15)12-9/h8-9,14H,1-7H2,(H,12,15)
InChIKeyHRBAGOBYYSFRCU-UHFFFAOYSA-N
XLogP-0.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one (CID 71797997) is 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCC(O)CC2)N1.
What is the InChIKey of 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is HRBAGOBYYSFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-8-1-4-13(5-2-8)11(16)9-7-17-6-3-10(15)12-9/h8-9,14H,1-7H2,(H,12,15).
What are the key properties of 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one?
3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 258.34 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71797997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).