N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C23H27N3O2S — CID 133398549

IUPACN-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCC(Nc1ncnc2sc3c(c12)CCC3)C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C23H27N3O2S/c1-15(21(16-6-3-2-4-7-16)28-17-10-12-27-13-11-17)26-22-20-18-8-5-9-19(18)29-23(20)25-14-24-22/h2-4,6-7,14-15,17,21H,5,8-13H2,1H3,(H,24,25,26)
InChIKeyOXXLVUNZGPNCAY-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.92
Rot. Bonds6

About N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 133398549) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID133398549
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCC(Nc1ncnc2sc3c(c12)CCC3)C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C23H27N3O2S/c1-15(21(16-6-3-2-4-7-16)28-17-10-12-27-13-11-17)26-22-20-18-8-5-9-19(18)29-23(20)25-14-24-22/h2-4,6-7,14-15,17,21H,5,8-13H2,1H3,(H,24,25,26)
InChIKeyOXXLVUNZGPNCAY-UHFFFAOYSA-N
XLogP4.92
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]quinazolin-4-amine
CID 133398627
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
5-chloro-6-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]amino]pyridine-3-carboxamide
CID 133398414
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
1-(oxan-4-yloxy)-1-phenylpropan-2-amine
CID 55017189
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
CID 40939109

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 133398549) is N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CC(Nc1ncnc2sc3c(c12)CCC3)C(OC1CCOCC1)c1ccccc1.
What is the InChIKey of N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is OXXLVUNZGPNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15(21(16-6-3-2-4-7-16)28-17-10-12-27-13-11-17)26-22-20-18-8-5-9-19(18)29-23(20)25-14-24-22/h2-4,6-7,14-15,17,21H,5,8-13H2,1H3,(H,24,25,26).
What are the key properties of N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 409.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 133398549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).