3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C25H26N4O3S — CID 19817100

IUPAC3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C25H26N4O3S/c30-33(31)23-12-6-8-19-7-5-10-21(24(19)23)29(33)14-4-3-13-27-15-17-28(18-16-27)25-20-9-1-2-11-22(20)32-26-25/h1-2,5-12H,3-4,13-18H2
InChIKeyIBOGVRAQOCGXNS-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.09
Rot. Bonds6

About 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 19817100) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID19817100
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C25H26N4O3S/c30-33(31)23-12-6-8-19-7-5-10-21(24(19)23)29(33)14-4-3-13-27-15-17-28(18-16-27)25-20-9-1-2-11-22(20)32-26-25/h1-2,5-12H,3-4,13-18H2
InChIKeyIBOGVRAQOCGXNS-UHFFFAOYSA-N
XLogP4.09
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 19817100) is 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is IBOGVRAQOCGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-33(31)23-12-6-8-19-7-5-10-21(24(19)23)29(33)14-4-3-13-27-15-17-28(18-16-27)25-20-9-1-2-11-22(20)32-26-25/h1-2,5-12H,3-4,13-18H2.
What are the key properties of 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 462.58 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 19817100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).