3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione

C24H30N6O3S — CID 161089372

IUPAC3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
SMILESCCn1c(=O)oc2c(N3CCNCC3)cccc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1
InChIInChI=1S/C13H17N3O2.C11H13N3OS/c1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h3-5,14H,2,6-9H2,1H3;1-3,12H,4-7H2,(H,13,16)
InChIKeyMSLONKHELPDMHK-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.92
Rot. Bonds3

About 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione

3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione (PubChem CID 161089372) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
PubChem CID161089372
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
SMILESCCn1c(=O)oc2c(N3CCNCC3)cccc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1
InChIInChI=1S/C13H17N3O2.C11H13N3OS/c1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h3-5,14H,2,6-9H2,1H3;1-3,12H,4-7H2,(H,13,16)
InChIKeyMSLONKHELPDMHK-UHFFFAOYSA-N
XLogP2.92
TPSA94.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Pardoprunox
CID 6918525
4-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 137657882
Pardoprunox hydrochloride
CID 6918524
3-(2-oxo-2-(4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethyl)benzo[d]oxazol-2(3H)-one
CID 44587037
3-[5-[4-[2-(2-Oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[5-[4-[5-(2-Oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511877
3-[6-[4-[6-(2-Oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 58511898
3-[3-[4-[3-(2-Oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 58511920
N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3237031
3-[6-[4-[2-(2-Oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 122183398
3-[5-[4-[3-(2-Oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 122183402
3-[6-[4-[3-(2-Oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 122183404

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione (CID 161089372) is 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione is CCn1c(=O)oc2c(N3CCNCC3)cccc21.S=c1[nH]c2cccc(N3CCNCC3)c2o1.
What is the InChIKey of 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
The InChIKey is MSLONKHELPDMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C11H13N3OS/c1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;16-11-13-8-2-1-3-9(10(8)15-11)14-6-4-12-5-7-14/h3-5,14H,2,6-9H2,1H3;1-3,12H,4-7H2,(H,13,16).
What are the key properties of 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione?
3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione has a molecular weight of 482.61 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 161089372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).