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

C19H27N3S — CID 122607327

IUPACN,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
SMILESCN(C)C1CCC(CCc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C19H27N3S/c1-22(2)14-9-6-13(7-10-14)8-11-16-18-15-4-3-5-17(15)23-19(18)21-12-20-16/h12-14H,3-11H2,1-2H3
InChIKeyQJEOOBHKVAJJLM-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.23
Rot. Bonds4

About 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

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 (PubChem CID 122607327) has the molecular formula C19H27N3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID122607327
Molecular FormulaC19H27N3S
Molecular Weight329.51 g/mol
Exact Mass329.19
IUPAC NameN,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
SMILESCN(C)C1CCC(CCc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C19H27N3S/c1-22(2)14-9-6-13(7-10-14)8-11-16-18-15-4-3-5-17(15)23-19(18)21-12-20-16/h12-14H,3-11H2,1-2H3
InChIKeyQJEOOBHKVAJJLM-UHFFFAOYSA-N
XLogP4.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
4-N,4-N-dimethyl-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;hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 158592466
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
[(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-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine
CID 149271926
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
1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 89136816
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 158844915
N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
CID 78898667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CCC(CCc2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 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?
The InChIKey is QJEOOBHKVAJJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3S/c1-22(2)14-9-6-13(7-10-14)8-11-16-18-15-4-3-5-17(15)23-19(18)21-12-20-16/h12-14H,3-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 329.51 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122607327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).