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

C22H24N8OS — CID 58299994

IUPAC[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
SMILESO=C(c1csc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)n1)N1CCNCC1
InChIInChI=1S/C22H24N8OS/c31-20(29-9-7-23-8-10-29)17-13-32-22(26-17)28-21-25-11-16-15-5-6-24-12-18(15)30(19(16)27-21)14-3-1-2-4-14/h5-6,11-14,23H,1-4,7-10H2,(H,25,26,27,28)
InChIKeyFICIRDHVWSBGDI-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.34
Rot. Bonds4

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

[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone (PubChem CID 58299994) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
PubChem CID58299994
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
SMILESO=C(c1csc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)n1)N1CCNCC1
InChIInChI=1S/C22H24N8OS/c31-20(29-9-7-23-8-10-29)17-13-32-22(26-17)28-21-25-11-16-15-5-6-24-12-18(15)30(19(16)27-21)14-3-1-2-4-14/h5-6,11-14,23H,1-4,7-10H2,(H,25,26,27,28)
InChIKeyFICIRDHVWSBGDI-UHFFFAOYSA-N
XLogP3.34
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone (CID 58299994) is [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone is O=C(c1csc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)n1)N1CCNCC1.
What is the InChIKey of [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
The InChIKey is FICIRDHVWSBGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c31-20(29-9-7-23-8-10-29)17-13-32-22(26-17)28-21-25-11-16-15-5-6-24-12-18(15)30(19(16)27-21)14-3-1-2-4-14/h5-6,11-14,23H,1-4,7-10H2,(H,25,26,27,28).
What are the key properties of [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone has a molecular weight of 448.56 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58299994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).