1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

C19H29N5O2S2 — CID 147686227

IUPAC1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCS(=O)(=O)N1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1
InChIInChI=1S/C19H29N5O2S2/c1-4-28(25,26)24-10-9-16-15(11-24)17-18(20-12-21-19(17)27-16)22-13-5-7-14(8-6-13)23(2)3/h12-14H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyGQBQTJIFMCZAJH-UHFFFAOYSA-N
MW423.61 g/mol
LogP2.68
Rot. Bonds5

About 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 147686227) has the molecular formula C19H29N5O2S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID147686227
Molecular FormulaC19H29N5O2S2
Molecular Weight423.61 g/mol
Exact Mass423.18
IUPAC Name1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCS(=O)(=O)N1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1
InChIInChI=1S/C19H29N5O2S2/c1-4-28(25,26)24-10-9-16-15(11-24)17-18(20-12-21-19(17)27-16)22-13-5-7-14(8-6-13)23(2)3/h12-14H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyGQBQTJIFMCZAJH-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine
CID 147902789
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
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
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
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethane-1,1-diol
CID 123726625
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
3-[4-(dimethylamino)cyclohexyl]oxy-N-methyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-carboxamide
CID 86695245
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;iodomethane;methane;oxolane;trimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium;iodide
CID 159000487
1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 73053607
(7R)-N-(1-ethylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 8566008
N-(1-ethylsulfonylpiperidin-4-yl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 133408749
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

Frequently Asked Questions

What is the IUPAC name of 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 147686227) is 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCS(=O)(=O)N1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1.
What is the InChIKey of 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is GQBQTJIFMCZAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2/c1-4-28(25,26)24-10-9-16-15(11-24)17-18(20-12-21-19(17)27-16)22-13-5-7-14(8-6-13)23(2)3/h12-14H,4-11H2,1-3H3,(H,20,21,22).
What are the key properties of 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 423.61 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 147686227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).