7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

C28H35N3O2S — CID 18758184

IUPAC7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCCCCN1CCCN(c2ccc3c4c(cccc24)S(=O)(=O)N3CCCc2ccccc2)CC1
InChIInChI=1S/C28H35N3O2S/c1-2-3-17-29-18-9-19-30(22-21-29)25-15-16-26-28-24(25)13-7-14-27(28)34(32,33)31(26)20-8-12-23-10-5-4-6-11-23/h4-7,10-11,13-16H,2-3,8-9,12,17-22H2,1H3
InChIKeyXSXYWVBQARXVQB-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.29
Rot. Bonds8

About 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (PubChem CID 18758184) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
PubChem CID18758184
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCCCCN1CCCN(c2ccc3c4c(cccc24)S(=O)(=O)N3CCCc2ccccc2)CC1
InChIInChI=1S/C28H35N3O2S/c1-2-3-17-29-18-9-19-30(22-21-29)25-15-16-26-28-24(25)13-7-14-27(28)34(32,33)31(26)20-8-12-23-10-5-4-6-11-23/h4-7,10-11,13-16H,2-3,8-9,12,17-22H2,1H3
InChIKeyXSXYWVBQARXVQB-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

Analyze 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide with MolForge

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Related Compounds

7-(4-butyl-1,4-diazepan-1-yl)-3-(2-phenylethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18758185
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
3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18758035
7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18758144
7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18757894
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-(125I)iodo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 10674202
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
CID 155546189
2,2-dibutyl-5-(4-pentyl-1,4-diazepan-1-yl)acenaphthylen-1-one
CID 18757976
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
CID 18758140
1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one
CID 10455885

Frequently Asked Questions

What is the IUPAC name of 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The IUPAC name of 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (CID 18758184) is 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-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 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The canonical SMILES for 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is CCCCN1CCCN(c2ccc3c4c(cccc24)S(=O)(=O)N3CCCc2ccccc2)CC1.
What is the InChIKey of 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The InChIKey is XSXYWVBQARXVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-2-3-17-29-18-9-19-30(22-21-29)25-15-16-26-28-24(25)13-7-14-27(28)34(32,33)31(26)20-8-12-23-10-5-4-6-11-23/h4-7,10-11,13-16H,2-3,8-9,12,17-22H2,1H3.
What are the key properties of 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-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 7-(4-butyl-1,4-diazepan-1-yl)-3-(3-phenylpropyl)-2λ6-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 18758184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).