1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione

C24H27N3O3S — CID 91454785

IUPAC1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione
SMILESS=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C24H27N3O3S/c31-23-6-3-13-27(23)18-11-14-26(15-12-18)16-17-28-19-7-9-20(10-8-19)29-24-25-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,18H,3,6,11-17H2
InChIKeyIEDXXNNULSKBIH-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.89
Rot. Bonds7

About 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione

1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione (PubChem CID 91454785) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione.

Molecular Properties

Compound Name1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione
PubChem CID91454785
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione
SMILESS=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C24H27N3O3S/c31-23-6-3-13-27(23)18-11-14-26(15-12-18)16-17-28-19-7-9-20(10-8-19)29-24-25-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,18H,3,6,11-17H2
InChIKeyIEDXXNNULSKBIH-UHFFFAOYSA-N
XLogP4.89
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
CID 90958847
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzoxazole
CID 11393104
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
CID 67302482
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
4-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-2-cyclopropylbutan-1-amine
CID 91530142
N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
CID 91049674
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzoxazole
CID 68999250
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 24901586
3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
1-[1-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 57448274

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione?
The IUPAC name of 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione (CID 91454785) is 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione.
What is the SMILES notation for 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione?
The canonical SMILES for 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione is S=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione?
The InChIKey is IEDXXNNULSKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c31-23-6-3-13-27(23)18-11-14-26(15-12-18)16-17-28-19-7-9-20(10-8-19)29-24-25-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,18H,3,6,11-17H2.
What are the key properties of 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione?
1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione has a molecular weight of 437.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione is sourced from PubChem (CID 91454785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).