N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine

C17H23N3OS — CID 44592076

IUPACN,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine
SMILESCCN(CC)CCCCOc1nc2ccsc2n2cccc12
InChIInChI=1S/C17H23N3OS/c1-3-19(4-2)10-5-6-12-21-16-15-8-7-11-20(15)17-14(18-16)9-13-22-17/h7-9,11,13H,3-6,10,12H2,1-2H3
InChIKeyPWKYPAQIWLUCIS-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.05
Rot. Bonds8

About N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine

N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine (PubChem CID 44592076) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine
PubChem CID44592076
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine
SMILESCCN(CC)CCCCOc1nc2ccsc2n2cccc12
InChIInChI=1S/C17H23N3OS/c1-3-19(4-2)10-5-6-12-21-16-15-8-7-11-20(15)17-14(18-16)9-13-22-17/h7-9,11,13H,3-6,10,12H2,1-2H3
InChIKeyPWKYPAQIWLUCIS-UHFFFAOYSA-N
XLogP4.05
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-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,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine?
The IUPAC name of N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine (CID 44592076) is N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine.
What is the SMILES notation for N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine?
The canonical SMILES for N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine is CCN(CC)CCCCOc1nc2ccsc2n2cccc12.
What is the InChIKey of N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine?
The InChIKey is PWKYPAQIWLUCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-19(4-2)10-5-6-12-21-16-15-8-7-11-20(15)17-14(18-16)9-13-22-17/h7-9,11,13H,3-6,10,12H2,1-2H3.
What are the key properties of N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine?
N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine has a molecular weight of 317.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)butan-1-amine is sourced from PubChem (CID 44592076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).