trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride

C18H28Cl2N4OS — CID 154884749

IUPACtrans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride
SMILESCCCN(c1ncnc2sc3c(c12)CCNC3)[C@@H]1CCCC[C@H]1O.Cl.Cl
InChIInChI=1S/C18H26N4OS.2ClH/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17;;/h11,13-14,19,23H,2-10H2,1H3;2*1H/t13-,14-;;/m1../s1
InChIKeyAGEQKEXEGUVTKC-KFWOVWKUSA-N
MW419.42 g/mol
LogP3.70
Rot. Bonds4

About trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride

trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride (PubChem CID 154884749) has the molecular formula C18H28Cl2N4OS and a molecular weight of 419.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride
PubChem CID154884749
Molecular FormulaC18H28Cl2N4OS
Molecular Weight419.42 g/mol
Exact Mass418.14
IUPAC Nametrans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride
SMILESCCCN(c1ncnc2sc3c(c12)CCNC3)[C@@H]1CCCC[C@H]1O.Cl.Cl
InChIInChI=1S/C18H26N4OS.2ClH/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17;;/h11,13-14,19,23H,2-10H2,1H3;2*1H/t13-,14-;;/m1../s1
InChIKeyAGEQKEXEGUVTKC-KFWOVWKUSA-N
XLogP3.70
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride with MolForge

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Related Compounds

2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol
CID 75588332
N-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 95144552
N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
CID 171686499
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
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
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-cyclopentyl-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738699
3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride
CID 154890968
N-ethyl-2-[ethyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9337729
N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
CID 154889438
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
N-methyl-4-[methyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butanamide
CID 91646190

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride (CID 154884749) is trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride is CCCN(c1ncnc2sc3c(c12)CCNC3)[C@@H]1CCCC[C@H]1O.Cl.Cl.
What is the InChIKey of trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride?
The InChIKey is AGEQKEXEGUVTKC-KFWOVWKUSA-N. The full InChI is InChI=1S/C18H26N4OS.2ClH/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17;;/h11,13-14,19,23H,2-10H2,1H3;2*1H/t13-,14-;;/m1../s1.
What are the key properties of trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride?
trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride has a molecular weight of 419.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 154884749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).