N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C22H29N5OS — CID 2002280

IUPACN-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2
InChIInChI=1S/C22H29N5OS/c1-2-5-17-15-6-3-7-16(15)18-19-20(29-22(18)26-17)21(25-14-24-19)23-8-4-9-27-10-12-28-13-11-27/h14H,2-13H2,1H3,(H,23,24,25)
InChIKeyUUHQUAAZLNYMCZ-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.81
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 2002280) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID2002280
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2
InChIInChI=1S/C22H29N5OS/c1-2-5-17-15-6-3-7-16(15)18-19-20(29-22(18)26-17)21(25-14-24-19)23-8-4-9-27-10-12-28-13-11-27/h14H,2-13H2,1H3,(H,23,24,25)
InChIKeyUUHQUAAZLNYMCZ-UHFFFAOYSA-N
XLogP3.81
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-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-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 2002280) is N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCCc1nc2sc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is UUHQUAAZLNYMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-2-5-17-15-6-3-7-16(15)18-19-20(29-22(18)26-17)21(25-14-24-19)23-8-4-9-27-10-12-28-13-11-27/h14H,2-13H2,1H3,(H,23,24,25).
What are the key properties of N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 411.58 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 2002280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).