3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol

C20H23N3OS — CID 133445867

IUPAC3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol
SMILESCC(CCO)N(Cc1ccccc1)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N3OS/c1-14(10-11-24)23(12-15-6-3-2-4-7-15)19-18-16-8-5-9-17(16)25-20(18)22-13-21-19/h2-4,6-7,13-14,24H,5,8-12H2,1H3
InChIKeyYYTJXWHBNVUWMV-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.96
Rot. Bonds6

About 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol

3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol (PubChem CID 133445867) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol
PubChem CID133445867
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol
SMILESCC(CCO)N(Cc1ccccc1)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C20H23N3OS/c1-14(10-11-24)23(12-15-6-3-2-4-7-15)19-18-16-8-5-9-17(16)25-20(18)22-13-21-19/h2-4,6-7,13-14,24H,5,8-12H2,1H3
InChIKeyYYTJXWHBNVUWMV-UHFFFAOYSA-N
XLogP3.96
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol with MolForge

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Related Compounds

N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
(2S)-N-benzyl-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886742
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133324438
N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9113158
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8006782
(2R)-N-ethyl-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2674037
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 95335527
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965977

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol?
The IUPAC name of 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol (CID 133445867) is 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol?
The canonical SMILES for 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol is CC(CCO)N(Cc1ccccc1)c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol?
The InChIKey is YYTJXWHBNVUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14(10-11-24)23(12-15-6-3-2-4-7-15)19-18-16-8-5-9-17(16)25-20(18)22-13-21-19/h2-4,6-7,13-14,24H,5,8-12H2,1H3.
What are the key properties of 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol?
3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol has a molecular weight of 353.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol is sourced from PubChem (CID 133445867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).