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

C23H22N4O3S — CID 19817087

IUPAC3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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)N1CCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C23H22N4O3S/c28-31(29)21-10-4-6-17-5-3-8-19(22(17)21)27(31)16-13-25-11-14-26(15-12-25)23-18-7-1-2-9-20(18)30-24-23/h1-10H,11-16H2
InChIKeyBABFESFJOLVNKH-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.31
Rot. Bonds4

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

3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 19817087) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID19817087
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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)N1CCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C23H22N4O3S/c28-31(29)21-10-4-6-17-5-3-8-19(22(17)21)27(31)16-13-25-11-14-26(15-12-25)23-18-7-1-2-9-20(18)30-24-23/h1-10H,11-16H2
InChIKeyBABFESFJOLVNKH-UHFFFAOYSA-N
XLogP3.31
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 19817087) is 3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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)N1CCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is BABFESFJOLVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-31(29)21-10-4-6-17-5-3-8-19(22(17)21)27(31)16-13-25-11-14-26(15-12-25)23-18-7-1-2-9-20(18)30-24-23/h1-10H,11-16H2.
What are the key properties of 3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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 434.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-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 19817087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).