N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C22H29N5OS — CID 2004071

IUPACN-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C22H29N5OS/c1-14(2)18-16-6-4-3-5-15(16)17-19-20(29-22(17)26-18)21(25-13-24-19)23-7-8-27-9-11-28-12-10-27/h13-14H,3-12H2,1-2H3,(H,23,24,25)
InChIKeyGOAXUBJADZYITL-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.99
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 2004071) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID2004071
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C22H29N5OS/c1-14(2)18-16-6-4-3-5-15(16)17-19-20(29-22(17)26-18)21(25-13-24-19)23-7-8-27-9-11-28-12-10-27/h13-14H,3-12H2,1-2H3,(H,23,24,25)
InChIKeyGOAXUBJADZYITL-UHFFFAOYSA-N
XLogP3.99
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 2004071) is N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCCC2.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is GOAXUBJADZYITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-14(2)18-16-6-4-3-5-15(16)17-19-20(29-22(17)26-18)21(25-13-24-19)23-7-8-27-9-11-28-12-10-27/h13-14H,3-12H2,1-2H3,(H,23,24,25).
What are the key properties of N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 411.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 2004071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).