5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one

C25H21ClN6O3S — CID 175232226

IUPAC5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one
SMILESNC(=Cc1cnc2snc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2n1)C1CCC(=O)N1
InChIInChI=1S/C25H21ClN6O3S/c26-22-15(13-4-6-19-20(10-13)35-9-8-34-19)2-1-3-18(22)31-24-23-25(36-32-24)28-12-14(29-23)11-16(27)17-5-7-21(33)30-17/h1-4,6,10-12,17H,5,7-9,27H2,(H,30,33)(H,31,32)
InChIKeyCNIZADORDQVMQG-UHFFFAOYSA-N
MW521.00 g/mol
LogP4.50
Rot. Bonds5

About 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one

5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one (PubChem CID 175232226) has the molecular formula C25H21ClN6O3S and a molecular weight of 521.00 g/mol. Its IUPAC name is 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one
PubChem CID175232226
Molecular FormulaC25H21ClN6O3S
Molecular Weight521.00 g/mol
Exact Mass520.11
IUPAC Name5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one
SMILESNC(=Cc1cnc2snc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2n1)C1CCC(=O)N1
InChIInChI=1S/C25H21ClN6O3S/c26-22-15(13-4-6-19-20(10-13)35-9-8-34-19)2-1-3-18(22)31-24-23-25(36-32-24)28-12-14(29-23)11-16(27)17-5-7-21(33)30-17/h1-4,6,10-12,17H,5,7-9,27H2,(H,30,33)(H,31,32)
InChIKeyCNIZADORDQVMQG-UHFFFAOYSA-N
XLogP4.50
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one?
The IUPAC name of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one (CID 175232226) is 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one is NC(=Cc1cnc2snc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2n1)C1CCC(=O)N1.
What is the InChIKey of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one?
The InChIKey is CNIZADORDQVMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3S/c26-22-15(13-4-6-19-20(10-13)35-9-8-34-19)2-1-3-18(22)31-24-23-25(36-32-24)28-12-14(29-23)11-16(27)17-5-7-21(33)30-17/h1-4,6,10-12,17H,5,7-9,27H2,(H,30,33)(H,31,32).
What are the key properties of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one?
5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one has a molecular weight of 521.00 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 175232226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).