6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

C24H28N4OS — CID 159063091

IUPAC6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C24H28N4OS/c25-21-19-15-17-5-4-6-20(17)27-24(19)30-22(21)23(29)26-12-11-16-7-9-18(10-8-16)28-13-2-1-3-14-28/h7-10,15H,1-6,11-14,25H2,(H,26,29)
InChIKeyUTBGJQHYTDHATN-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.33
Rot. Bonds5

About 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 159063091) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID159063091
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C24H28N4OS/c25-21-19-15-17-5-4-6-20(17)27-24(19)30-22(21)23(29)26-12-11-16-7-9-18(10-8-16)28-13-2-1-3-14-28/h7-10,15H,1-6,11-14,25H2,(H,26,29)
InChIKeyUTBGJQHYTDHATN-UHFFFAOYSA-N
XLogP4.33
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (CID 159063091) is 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)sc2nc3c(cc12)CCC3.
What is the InChIKey of 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is UTBGJQHYTDHATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c25-21-19-15-17-5-4-6-20(17)27-24(19)30-22(21)23(29)26-12-11-16-7-9-18(10-8-16)28-13-2-1-3-14-28/h7-10,15H,1-6,11-14,25H2,(H,26,29).
What are the key properties of 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 159063091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).