3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C24H24N4O4S2 — CID 15710738

IUPAC3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)N=C(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C24H24N4O4S2/c29-33(30)21-10-2-1-8-19(21)24(25-33)27-16-14-26(15-17-27)12-5-13-28-20-9-3-6-18-7-4-11-22(23(18)20)34(28,31)32/h1-4,6-11H,5,12-17H2
InChIKeyUVCMETSMBWPLJK-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.51
Rot. Bonds4

About 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15710738) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15710738
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)N=C(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C24H24N4O4S2/c29-33(30)21-10-2-1-8-19(21)24(25-33)27-16-14-26(15-17-27)12-5-13-28-20-9-3-6-18-7-4-11-22(23(18)20)34(28,31)32/h1-4,6-11H,5,12-17H2
InChIKeyUVCMETSMBWPLJK-UHFFFAOYSA-N
XLogP2.51
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-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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Related Compounds

CID 60785
CID 60785
CID 14580027
CID 14580027
CID 14580033
CID 14580033
CID 15710737
CID 15710737
CID 15710740
CID 15710740
CID 14580032
CID 14580032
CID 14580042
CID 14580042
CID 15710725
CID 15710725
CID 15710728
CID 15710728
CID 15710729
CID 15710729
CID 15710731
CID 15710731
CID 15710733
CID 15710733

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-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-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15710738) is 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-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-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-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-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)N=C(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is UVCMETSMBWPLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c29-33(30)21-10-2-1-8-19(21)24(25-33)27-16-14-26(15-17-27)12-5-13-28-20-9-3-6-18-7-4-11-22(23(18)20)34(28,31)32/h1-4,6-11H,5,12-17H2.
What are the key properties of 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-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 496.61 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-2lambda6-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 15710738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).