N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C20H28F3N5S — CID 131993854

IUPACN-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC[C@H]1C[C@@H](N(C)C)C[C@@H](CNc2ncnc3sc4c(c23)CCC4)N1CC(F)(F)F
InChIInChI=1S/C20H28F3N5S/c1-12-7-13(27(2)3)8-14(28(12)10-20(21,22)23)9-24-18-17-15-5-4-6-16(15)29-19(17)26-11-25-18/h11-14H,4-10H2,1-3H3,(H,24,25,26)/t12-,13+,14-/m0/s1
InChIKeyFLAZJIKMDYGWTA-MJBXVCDLSA-N
MW427.54 g/mol
LogP3.94
Rot. Bonds5

About N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 131993854) has the molecular formula C20H28F3N5S and a molecular weight of 427.54 g/mol. Its IUPAC name is N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID131993854
Molecular FormulaC20H28F3N5S
Molecular Weight427.54 g/mol
Exact Mass427.20
IUPAC NameN-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC[C@H]1C[C@@H](N(C)C)C[C@@H](CNc2ncnc3sc4c(c23)CCC4)N1CC(F)(F)F
InChIInChI=1S/C20H28F3N5S/c1-12-7-13(27(2)3)8-14(28(12)10-20(21,22)23)9-24-18-17-15-5-4-6-16(15)29-19(17)26-11-25-18/h11-14H,4-10H2,1-3H3,(H,24,25,26)/t12-,13+,14-/m0/s1
InChIKeyFLAZJIKMDYGWTA-MJBXVCDLSA-N
XLogP3.94
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-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-[[(1R)-2,2-dichlorocyclopropyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2517603
[(1S,5R)-5-(dimethylamino)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol
CID 70957684
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133399813
N,N-dimethyl-4-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethyl]cyclohexan-1-amine
CID 122607327
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]cyclopentan-1-ol
CID 133324040
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133311205
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133342107

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-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-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 131993854) is N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-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-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-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-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is C[C@H]1C[C@@H](N(C)C)C[C@@H](CNc2ncnc3sc4c(c23)CCC4)N1CC(F)(F)F.
What is the InChIKey of N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is FLAZJIKMDYGWTA-MJBXVCDLSA-N. The full InChI is InChI=1S/C20H28F3N5S/c1-12-7-13(27(2)3)8-14(28(12)10-20(21,22)23)9-24-18-17-15-5-4-6-16(15)29-19(17)26-11-25-18/h11-14H,4-10H2,1-3H3,(H,24,25,26)/t12-,13+,14-/m0/s1.
What are the key properties of N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-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 427.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R,6S)-4-(dimethylamino)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-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 131993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).