13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C19H24N4O2S — CID 143159822

IUPAC13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1nc2c(sc3nccc(NCCO)c32)c(=O)n1C1CCC(C)CC1
InChIInChI=1S/C19H24N4O2S/c1-11-3-5-13(6-4-11)23-12(2)22-16-15-14(20-9-10-24)7-8-21-18(15)26-17(16)19(23)25/h7-8,11,13,24H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyCBTKNKRXNAXXDR-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.47
Rot. Bonds4

About 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143159822) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143159822
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1nc2c(sc3nccc(NCCO)c32)c(=O)n1C1CCC(C)CC1
InChIInChI=1S/C19H24N4O2S/c1-11-3-5-13(6-4-11)23-12(2)22-16-15-14(20-9-10-24)7-8-21-18(15)26-17(16)19(23)25/h7-8,11,13,24H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyCBTKNKRXNAXXDR-UHFFFAOYSA-N
XLogP3.47
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143159822) is 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1nc2c(sc3nccc(NCCO)c32)c(=O)n1C1CCC(C)CC1.
What is the InChIKey of 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is CBTKNKRXNAXXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-11-3-5-13(6-4-11)23-12(2)22-16-15-14(20-9-10-24)7-8-21-18(15)26-17(16)19(23)25/h7-8,11,13,24H,3-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 372.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143159822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).