(3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol

C16H20N2O4S — CID 98788058

IUPAC(3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](N2CCC[C@H](c3nc4ccccc4o3)C2)C1
InChIInChI=1S/C16H20N2O4S/c19-14-10-23(20,21)9-13(14)18-7-3-4-11(8-18)16-17-12-5-1-2-6-15(12)22-16/h1-2,5-6,11,13-14,19H,3-4,7-10H2/t11-,13-,14+/m0/s1
InChIKeySQXHOMPJVXJTTD-FPMFFAJLSA-N
MW336.41 g/mol
LogP1.17
Rot. Bonds2

About (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol

(3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 98788058) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID98788058
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](N2CCC[C@H](c3nc4ccccc4o3)C2)C1
InChIInChI=1S/C16H20N2O4S/c19-14-10-23(20,21)9-13(14)18-7-3-4-11(8-18)16-17-12-5-1-2-6-15(12)22-16/h1-2,5-6,11,13-14,19H,3-4,7-10H2/t11-,13-,14+/m0/s1
InChIKeySQXHOMPJVXJTTD-FPMFFAJLSA-N
XLogP1.17
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

(3S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080640
(3R)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080644
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 38314468
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
(2S)-2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-phenylacetamide
CID 94110566
2-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,3-benzoxazole
CID 131902815
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
(3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide
CID 125444704
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol (CID 98788058) is (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@@H](N2CCC[C@H](c3nc4ccccc4o3)C2)C1.
What is the InChIKey of (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is SQXHOMPJVXJTTD-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-14-10-23(20,21)9-13(14)18-7-3-4-11(8-18)16-17-12-5-1-2-6-15(12)22-16/h1-2,5-6,11,13-14,19H,3-4,7-10H2/t11-,13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol?
(3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 336.41 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 98788058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).