N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H23N7S — CID 58299958

IUPACN-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1csc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1
InChIInChI=1S/C24H23N7S/c1-2-18(32-11-1)16-31-21-12-24(28-14-20(21)19-5-6-26-15-22(19)31)29-23-4-3-17(13-27-23)30-9-7-25-8-10-30/h1-6,11-15,25H,7-10,16H2,(H,27,28,29)
InChIKeySDRUQGPFTWNIMT-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.24
Rot. Bonds5

About N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299958) has the molecular formula C24H23N7S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299958
Molecular FormulaC24H23N7S
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC NameN-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1csc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1
InChIInChI=1S/C24H23N7S/c1-2-18(32-11-1)16-31-21-12-24(28-14-20(21)19-5-6-26-15-22(19)31)29-23-4-3-17(13-27-23)30-9-7-25-8-10-30/h1-6,11-15,25H,7-10,16H2,(H,27,28,29)
InChIKeySDRUQGPFTWNIMT-UHFFFAOYSA-N
XLogP4.24
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299958) is N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is c1csc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1.
What is the InChIKey of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is SDRUQGPFTWNIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S/c1-2-18(32-11-1)16-31-21-12-24(28-14-20(21)19-5-6-26-15-22(19)31)29-23-4-3-17(13-27-23)30-9-7-25-8-10-30/h1-6,11-15,25H,7-10,16H2,(H,27,28,29).
What are the key properties of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 441.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-2-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).