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

C19H27N5O2S — CID 86695245

IUPAC3-[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
SMILESCNC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1
InChIInChI=1S/C19H27N5O2S/c1-20-19(25)24-9-8-15-14(10-24)16-17(21-11-22-18(16)27-15)26-13-6-4-12(5-7-13)23(2)3/h11-13H,4-10H2,1-3H3,(H,20,25)
InChIKeyYKWLPWYNKKDMLK-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.64
Rot. Bonds3

About 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

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 (PubChem CID 86695245) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID86695245
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name3-[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
SMILESCNC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1
InChIInChI=1S/C19H27N5O2S/c1-20-19(25)24-9-8-15-14(10-24)16-17(21-11-22-18(16)27-15)26-13-6-4-12(5-7-13)23(2)3/h11-13H,4-10H2,1-3H3,(H,20,25)
InChIKeyYKWLPWYNKKDMLK-UHFFFAOYSA-N
XLogP2.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2C1.
What is the InChIKey of 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?
The InChIKey is YKWLPWYNKKDMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-20-19(25)24-9-8-15-14(10-24)16-17(21-11-22-18(16)27-15)26-13-6-4-12(5-7-13)23(2)3/h11-13H,4-10H2,1-3H3,(H,20,25).
What are the key properties of 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?
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 has a molecular weight of 389.53 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86695245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).