3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C18H20Cl2N10O4S — CID 87263007

IUPAC3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)C4=CC=C(Cl)N5ONC=C45)CC3)N2)nc1Cl
InChIInChI=1S/C18H20Cl2N10O4S/c19-11-2-1-10(9-7-24-34-30(9)11)35(32,33)29-5-3-18(4-6-29)8-23-17(28-18)27-16(31)12-14(21)26-15(22)13(20)25-12/h1-2,7,24H,3-6,8H2,(H4,21,22,26)(H2,23,27,28,31)
InChIKeyQVELRRIHKHNSIR-UHFFFAOYSA-N
MW543.40 g/mol
LogP-0.28
Rot. Bonds3

About 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87263007) has the molecular formula C18H20Cl2N10O4S and a molecular weight of 543.40 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87263007
Molecular FormulaC18H20Cl2N10O4S
Molecular Weight543.40 g/mol
Exact Mass542.08
IUPAC Name3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)C4=CC=C(Cl)N5ONC=C45)CC3)N2)nc1Cl
InChIInChI=1S/C18H20Cl2N10O4S/c19-11-2-1-10(9-7-24-34-30(9)11)35(32,33)29-5-3-18(4-6-29)8-23-17(28-18)27-16(31)12-14(21)26-15(22)13(20)25-12/h1-2,7,24H,3-6,8H2,(H4,21,22,26)(H2,23,27,28,31)
InChIKeyQVELRRIHKHNSIR-UHFFFAOYSA-N
XLogP-0.28
TPSA193.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.40
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

3,5-diamino-6-chloro-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 58447565
3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 87343020
3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
CID 89173756
3,5-diamino-6-chloro-N-[8-[1-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-dien-1-yl]ethenyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 117781423

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87263007) is 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)C4=CC=C(Cl)N5ONC=C45)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is QVELRRIHKHNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N10O4S/c19-11-2-1-10(9-7-24-34-30(9)11)35(32,33)29-5-3-18(4-6-29)8-23-17(28-18)27-16(31)12-14(21)26-15(22)13(20)25-12/h1-2,7,24H,3-6,8H2,(H4,21,22,26)(H2,23,27,28,31).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 543.40 g/mol, XLogP of -0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[(7-chloro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-4-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87263007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).