3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C21H30N4OS — CID 131993679

IUPAC3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(C1CCOCC1)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C21H30N4OS/c1-25(14-7-9-26-10-8-14)15-4-2-3-13(11-15)16-5-6-17-18(16)19-20(22)23-12-24-21(19)27-17/h12-16H,2-11H2,1H3,(H2,22,23,24)/t13?,15-,16?/m0/s1
InChIKeyNWUQYQBZNAXCON-SIWZUTFBSA-N
MW386.57 g/mol
LogP3.97
Rot. Bonds3

About 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 131993679) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID131993679
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(C1CCOCC1)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C21H30N4OS/c1-25(14-7-9-26-10-8-14)15-4-2-3-13(11-15)16-5-6-17-18(16)19-20(22)23-12-24-21(19)27-17/h12-16H,2-11H2,1H3,(H2,22,23,24)/t13?,15-,16?/m0/s1
InChIKeyNWUQYQBZNAXCON-SIWZUTFBSA-N
XLogP3.97
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-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

3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993792
2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide
CID 131993793
3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993872
1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine
CID 131993798
4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one
CID 158057346
4-N,5-dimethyl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 80789731
4-N-methyl-4-N-(oxan-4-yl)-5-propylpyrimidine-4,6-diamine
CID 80789465
(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951296
(12R)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951295
1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
CID 160765670
1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione
CID 5473103
3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide
CID 71665930

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 131993679) is 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-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 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CN(C1CCOCC1)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1.
What is the InChIKey of 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is NWUQYQBZNAXCON-SIWZUTFBSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-25(14-7-9-26-10-8-14)15-4-2-3-13(11-15)16-5-6-17-18(16)19-20(22)23-12-24-21(19)27-17/h12-16H,2-11H2,1H3,(H2,22,23,24)/t13?,15-,16?/m0/s1.
What are the key properties of 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-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 386.57 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-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 131993679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).