[4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

C22H24N4O3S — CID 23802459

IUPAC[4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESNc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C22H24N4O3S/c23-18-15-13-14-5-2-1-3-6-16(14)24-20(15)30-19(18)22(28)26-10-8-25(9-11-26)21(27)17-7-4-12-29-17/h4,7,12-13H,1-3,5-6,8-11,23H2
InChIKeyYCJIYNAKZOFWQD-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.34
Rot. Bonds2

About [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 23802459) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID23802459
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESNc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C22H24N4O3S/c23-18-15-13-14-5-2-1-3-6-16(14)24-20(15)30-19(18)22(28)26-10-8-25(9-11-26)21(27)17-7-4-12-29-17/h4,7,12-13H,1-3,5-6,8-11,23H2
InChIKeyYCJIYNAKZOFWQD-UHFFFAOYSA-N
XLogP3.34
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 23802459) is [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is Nc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc3c(cc12)CCCCC3.
What is the InChIKey of [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is YCJIYNAKZOFWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c23-18-15-13-14-5-2-1-3-6-16(14)24-20(15)30-19(18)22(28)26-10-8-25(9-11-26)21(27)17-7-4-12-29-17/h4,7,12-13H,1-3,5-6,8-11,23H2.
What are the key properties of [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 424.53 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 23802459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).