5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide

C11H6Cl2N6OS — CID 107375951

IUPAC5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
SMILESNc1cnc(C(=O)Nc2c(Cl)cc(Cl)c3c2N=S=N3)cn1
InChIInChI=1S/C11H6Cl2N6OS/c12-4-1-5(13)9-10(19-21-18-9)8(4)17-11(20)6-2-16-7(14)3-15-6/h1-3H,(H2,14,16)(H,17,20)
InChIKeyAPEIEJGLNDDLJO-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.34
Rot. Bonds2

About 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide

5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide (PubChem CID 107375951) has the molecular formula C11H6Cl2N6OS and a molecular weight of 341.18 g/mol. Its IUPAC name is 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
PubChem CID107375951
Molecular FormulaC11H6Cl2N6OS
Molecular Weight341.18 g/mol
Exact Mass339.97
IUPAC Name5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
SMILESNc1cnc(C(=O)Nc2c(Cl)cc(Cl)c3c2N=S=N3)cn1
InChIInChI=1S/C11H6Cl2N6OS/c12-4-1-5(13)9-10(19-21-18-9)8(4)17-11(20)6-2-16-7(14)3-15-6/h1-3H,(H2,14,16)(H,17,20)
InChIKeyAPEIEJGLNDDLJO-UHFFFAOYSA-N
XLogP3.34
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide with MolForge

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Related Compounds

5-amino-N-(2,4,6-tribromophenyl)pyrazine-2-carboxamide
CID 107374395
5-amino-N-(2-chloro-6-fluorophenyl)pyrazine-2-carboxamide
CID 107377043
5-amino-N-(2-chloro-6-methylphenyl)pyrazine-2-carboxamide
CID 107376052
propan-2-yl N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)carbamate
CID 116656414
5-amino-N-(2-chlorophenyl)pyrazine-2-carboxamide
CID 113381822
4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide
CID 103154758
5-amino-N-(2-bromo-4,6-difluorophenyl)pyrazine-2-carboxamide
CID 107374421
2-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-ethylbutanamide
CID 115431859
5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine
CID 80843556
5-amino-N-(4-chloro-3-methoxyphenyl)pyrazine-2-carboxamide
CID 107623030
5-amino-N-(2,6-dichloro-4-fluorophenyl)pyridine-2-carboxamide
CID 83076458
5-amino-N-(2-bromo-4-fluorophenyl)pyrazine-2-carboxamide
CID 107374346

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide (CID 107375951) is 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide is Nc1cnc(C(=O)Nc2c(Cl)cc(Cl)c3c2N=S=N3)cn1.
What is the InChIKey of 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide?
The InChIKey is APEIEJGLNDDLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N6OS/c12-4-1-5(13)9-10(19-21-18-9)8(4)17-11(20)6-2-16-7(14)3-15-6/h1-3H,(H2,14,16)(H,17,20).
What are the key properties of 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide?
5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide has a molecular weight of 341.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 107375951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).