3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

C28H35N3O2S — CID 18757999

IUPAC3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCCCCCN1c2ccc(N3CCCN(CCc4ccccc4)CC3)c3cccc(c23)S1(=O)=O
InChIInChI=1S/C28H35N3O2S/c1-2-3-7-19-31-26-15-14-25(24-12-8-13-27(28(24)26)34(31,32)33)30-18-9-17-29(21-22-30)20-16-23-10-5-4-6-11-23/h4-6,8,10-15H,2-3,7,9,16-22H2,1H3
InChIKeyZUHVHAWBCQSBMU-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.29
Rot. Bonds8

About 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (PubChem CID 18757999) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
PubChem CID18757999
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCCCCCN1c2ccc(N3CCCN(CCc4ccccc4)CC3)c3cccc(c23)S1(=O)=O
InChIInChI=1S/C28H35N3O2S/c1-2-3-7-19-31-26-15-14-25(24-12-8-13-27(28(24)26)34(31,32)33)30-18-9-17-29(21-22-30)20-16-23-10-5-4-6-11-23/h4-6,8,10-15H,2-3,7,9,16-22H2,1H3
InChIKeyZUHVHAWBCQSBMU-UHFFFAOYSA-N
XLogP5.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The IUPAC name of 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (CID 18757999) is 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The canonical SMILES for 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is CCCCCN1c2ccc(N3CCCN(CCc4ccccc4)CC3)c3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The InChIKey is ZUHVHAWBCQSBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-2-3-7-19-31-26-15-14-25(24-12-8-13-27(28(24)26)34(31,32)33)30-18-9-17-29(21-22-30)20-16-23-10-5-4-6-11-23/h4-6,8,10-15H,2-3,7,9,16-22H2,1H3.
What are the key properties of 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide has a molecular weight of 477.67 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is sourced from PubChem (CID 18757999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).