N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine

C22H26N8S — CID 58299573

IUPACN-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine
SMILESc1cc2c3cnc(Nc4nc(CN5CCNCC5)cs4)nc3n(C3CCCC3)c2cn1
InChIInChI=1S/C22H26N8S/c1-2-4-16(3-1)30-19-12-24-6-5-17(19)18-11-25-21(27-20(18)30)28-22-26-15(14-31-22)13-29-9-7-23-8-10-29/h5-6,11-12,14,16,23H,1-4,7-10,13H2,(H,25,26,27,28)
InChIKeyXWWYSAVKDKITGM-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.70
Rot. Bonds5

About N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine

N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine (PubChem CID 58299573) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine
PubChem CID58299573
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC NameN-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine
SMILESc1cc2c3cnc(Nc4nc(CN5CCNCC5)cs4)nc3n(C3CCCC3)c2cn1
InChIInChI=1S/C22H26N8S/c1-2-4-16(3-1)30-19-12-24-6-5-17(19)18-11-25-21(27-20(18)30)28-22-26-15(14-31-22)13-29-9-7-23-8-10-29/h5-6,11-12,14,16,23H,1-4,7-10,13H2,(H,25,26,27,28)
InChIKeyXWWYSAVKDKITGM-UHFFFAOYSA-N
XLogP3.70
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine (CID 58299573) is N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine is c1cc2c3cnc(Nc4nc(CN5CCNCC5)cs4)nc3n(C3CCCC3)c2cn1.
What is the InChIKey of N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine?
The InChIKey is XWWYSAVKDKITGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S/c1-2-4-16(3-1)30-19-12-24-6-5-17(19)18-11-25-21(27-20(18)30)28-22-26-15(14-31-22)13-29-9-7-23-8-10-29/h5-6,11-12,14,16,23H,1-4,7-10,13H2,(H,25,26,27,28).
What are the key properties of N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine?
N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine has a molecular weight of 434.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-4-(piperazin-1-ylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58299573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).