1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

C18H18N6O2S2 — CID 25391895

IUPAC1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESNc1ncnc2sc3c(c12)CCN(C(=O)Cc1csc(N2CCCC2=O)n1)C3
InChIInChI=1S/C18H18N6O2S2/c19-16-15-11-3-5-23(7-12(11)28-17(15)21-9-20-16)14(26)6-10-8-27-18(22-10)24-4-1-2-13(24)25/h8-9H,1-7H2,(H2,19,20,21)
InChIKeyVNVPYOVZOQLQHP-UHFFFAOYSA-N
MW414.52 g/mol
LogP1.98
Rot. Bonds3

About 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 25391895) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID25391895
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESNc1ncnc2sc3c(c12)CCN(C(=O)Cc1csc(N2CCCC2=O)n1)C3
InChIInChI=1S/C18H18N6O2S2/c19-16-15-11-3-5-23(7-12(11)28-17(15)21-9-20-16)14(26)6-10-8-27-18(22-10)24-4-1-2-13(24)25/h8-9H,1-7H2,(H2,19,20,21)
InChIKeyVNVPYOVZOQLQHP-UHFFFAOYSA-N
XLogP1.98
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 25391895) is 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is Nc1ncnc2sc3c(c12)CCN(C(=O)Cc1csc(N2CCCC2=O)n1)C3.
What is the InChIKey of 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is VNVPYOVZOQLQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c19-16-15-11-3-5-23(7-12(11)28-17(15)21-9-20-16)14(26)6-10-8-27-18(22-10)24-4-1-2-13(24)25/h8-9H,1-7H2,(H2,19,20,21).
What are the key properties of 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 414.52 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 25391895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).