3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide

C23H27N5OS — CID 155566799

IUPAC3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3
InChIInChI=1S/C23H27N5OS/c24-20-19-18-3-1-2-16(18)14-27-23(19)30-21(20)22(29)26-9-8-15-4-6-17(7-5-15)28-12-10-25-11-13-28/h4-7,14,25H,1-3,8-13,24H2,(H,26,29)
InChIKeyJJYCQWJLGNDFRB-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.75
Rot. Bonds5

About 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide

3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide (PubChem CID 155566799) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide
PubChem CID155566799
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3
InChIInChI=1S/C23H27N5OS/c24-20-19-18-3-1-2-16(18)14-27-23(19)30-21(20)22(29)26-9-8-15-4-6-17(7-5-15)28-12-10-25-11-13-28/h4-7,14,25H,1-3,8-13,24H2,(H,26,29)
InChIKeyJJYCQWJLGNDFRB-UHFFFAOYSA-N
XLogP2.75
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide (CID 155566799) is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide is Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3.
What is the InChIKey of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide?
The InChIKey is JJYCQWJLGNDFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c24-20-19-18-3-1-2-16(18)14-27-23(19)30-21(20)22(29)26-9-8-15-4-6-17(7-5-15)28-12-10-25-11-13-28/h4-7,14,25H,1-3,8-13,24H2,(H,26,29).
What are the key properties of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide?
3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide is sourced from PubChem (CID 155566799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).