3-[3-[4-(1,2-benzoxazol-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

C24H24N4O3S — CID 15710736

IUPAC3-[3-[4-(1,2-benzoxazol-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)c2cccc3cccc(c23)N1CCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H24N4O3S/c29-32(30)22-11-4-7-18-6-3-9-20(23(18)22)28(32)13-5-12-26-14-16-27(17-15-26)24-19-8-1-2-10-21(19)31-25-24/h1-4,6-11H,5,12-17H2
InChIKeyDAWLQXVXJZJFFV-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.70
Rot. Bonds5

About 3-[3-[4-(1,2-benzoxazol-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-(1,2-benzoxazol-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 15710736) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[3-[4-(1,2-benzoxazol-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-(1,2-benzoxazol-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 CID15710736
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[3-[4-(1,2-benzoxazol-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)c2cccc3cccc(c23)N1CCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H24N4O3S/c29-32(30)22-11-4-7-18-6-3-9-20(23(18)22)28(32)13-5-12-26-14-16-27(17-15-26)24-19-8-1-2-10-21(19)31-25-24/h1-4,6-11H,5,12-17H2
InChIKeyDAWLQXVXJZJFFV-UHFFFAOYSA-N
XLogP3.70
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(1,2-benzoxazol-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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 66801158
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944664
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801354
3-[4-[2-[(2S)-1-isoquinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzoxazole
CID 145985505
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 90644074
3-[4-(Benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole
CID 118715356
3-[4-(p-Tolylsulfonyl)piperazin-1-yl]-1,2-benzoxazole
CID 118715357
3-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
CID 118715359
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66801228
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66801326
2-{2-[4-(1,2-Benzisoxazol-3-yl)-1-piperazinyl]ethyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 19817087
3-[4-[4-(1,2-Benzoxazol-3-yl)piperazin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19817100

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,2-benzoxazol-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-(1,2-benzoxazol-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 15710736) is 3-[3-[4-(1,2-benzoxazol-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-(1,2-benzoxazol-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-(1,2-benzoxazol-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)c2cccc3cccc(c23)N1CCCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[3-[4-(1,2-benzoxazol-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 DAWLQXVXJZJFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-32(30)22-11-4-7-18-6-3-9-20(23(18)22)28(32)13-5-12-26-14-16-27(17-15-26)24-19-8-1-2-10-21(19)31-25-24/h1-4,6-11H,5,12-17H2.
What are the key properties of 3-[3-[4-(1,2-benzoxazol-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-(1,2-benzoxazol-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 448.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,2-benzoxazol-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 15710736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).