3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

C23H23N3O2S — CID 19817085

IUPAC3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cncc(c23)N1CCCC1CC(c2ccccc2)=CCN1
InChIInChI=1S/C23H23N3O2S/c27-29(28)22-10-4-8-19-15-24-16-21(23(19)22)26(29)13-5-9-20-14-18(11-12-25-20)17-6-2-1-3-7-17/h1-4,6-8,10-11,15-16,20,25H,5,9,12-14H2
InChIKeyFDSRNFTVWMZNCW-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.97
Rot. Bonds5

About 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (PubChem CID 19817085) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
PubChem CID19817085
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cncc(c23)N1CCCC1CC(c2ccccc2)=CCN1
InChIInChI=1S/C23H23N3O2S/c27-29(28)22-10-4-8-19-15-24-16-21(23(19)22)26(29)13-5-9-20-14-18(11-12-25-20)17-6-2-1-3-7-17/h1-4,6-8,10-11,15-16,20,25H,5,9,12-14H2
InChIKeyFDSRNFTVWMZNCW-UHFFFAOYSA-N
XLogP3.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[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

3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19817083
7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
CID 57308721
N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide
CID 56998458
N-phenyl-N-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]benzenesulfonamide
CID 19888458
3-(4-methoxyphenyl)-5-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]pyridine
CID 54456140
3-[(4-phenylphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 7778656
3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
3-[3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 14580039
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
3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 901103
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-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The IUPAC name of 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (CID 19817085) is 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cncc(c23)N1CCCC1CC(c2ccccc2)=CCN1.
What is the InChIKey of 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The InChIKey is FDSRNFTVWMZNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-29(28)22-10-4-8-19-15-24-16-21(23(19)22)26(29)13-5-9-20-14-18(11-12-25-20)17-6-2-1-3-7-17/h1-4,6-8,10-11,15-16,20,25H,5,9,12-14H2.
What are the key properties of 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide has a molecular weight of 405.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2λ6-thia-3,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is sourced from PubChem (CID 19817085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).