3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C24H30ClN9O4S — CID 58447501

IUPAC3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NC5CCCC5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C24H30ClN9O4S/c25-18-20(27)30-19(26)17(29-18)21(35)31-23-28-13-24(32-23)8-10-34(11-9-24)22(36)14-4-3-7-16(12-14)39(37,38)33-15-5-1-2-6-15/h3-4,7,12,15,33H,1-2,5-6,8-11,13H2,(H4,26,27,30)(H2,28,31,32,35)
InChIKeyMDTZLCMADCFZFA-UHFFFAOYSA-N
MW576.08 g/mol
LogP0.88
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447501) has the molecular formula C24H30ClN9O4S and a molecular weight of 576.08 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447501
Molecular FormulaC24H30ClN9O4S
Molecular Weight576.08 g/mol
Exact Mass575.18
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NC5CCCC5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C24H30ClN9O4S/c25-18-20(27)30-19(26)17(29-18)21(35)31-23-28-13-24(32-23)8-10-34(11-9-24)22(36)14-4-3-7-16(12-14)39(37,38)33-15-5-1-2-6-15/h3-4,7,12,15,33H,1-2,5-6,8-11,13H2,(H4,26,27,30)(H2,28,31,32,35)
InChIKeyMDTZLCMADCFZFA-UHFFFAOYSA-N
XLogP0.88
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-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-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447501) is 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-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-[3-(cyclopentylsulfamoyl)benzoyl]-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-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NC5CCCC5)c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is MDTZLCMADCFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN9O4S/c25-18-20(27)30-19(26)17(29-18)21(35)31-23-28-13-24(32-23)8-10-34(11-9-24)22(36)14-4-3-7-16(12-14)39(37,38)33-15-5-1-2-6-15/h3-4,7,12,15,33H,1-2,5-6,8-11,13H2,(H4,26,27,30)(H2,28,31,32,35).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 576.08 g/mol, XLogP of 0.88, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).