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

C24H30ClN9O5S2 — CID 88893362

IUPAC3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESC=S1(=O)CCC(NS(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)C1
InChIInChI=1S/C24H30ClN9O5S2/c1-40(37)10-5-15(12-40)33-41(38,39)16-4-2-3-14(11-16)22(36)34-8-6-24(7-9-34)13-28-23(32-24)31-21(35)17-19(26)30-20(27)18(25)29-17/h2-4,11,15,33H,1,5-10,12-13H2,(H4,26,27,30)(H2,28,31,32,35)
InChIKeySYLVMPPBLYISHY-UHFFFAOYSA-N
MW624.15 g/mol
LogP-0.57
Rot. Bonds5

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

3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 88893362) has the molecular formula C24H30ClN9O5S2 and a molecular weight of 624.15 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]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-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID88893362
Molecular FormulaC24H30ClN9O5S2
Molecular Weight624.15 g/mol
Exact Mass623.15
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESC=S1(=O)CCC(NS(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)C1
InChIInChI=1S/C24H30ClN9O5S2/c1-40(37)10-5-15(12-40)33-41(38,39)16-4-2-3-14(11-16)22(36)34-8-6-24(7-9-34)13-28-23(32-24)31-21(35)17-19(26)30-20(27)18(25)29-17/h2-4,11,15,33H,1,5-10,12-13H2,(H4,26,27,30)(H2,28,31,32,35)
InChIKeySYLVMPPBLYISHY-UHFFFAOYSA-N
XLogP-0.57
TPSA214.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.15
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]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-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 88893362) is 3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]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-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]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-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is C=S1(=O)CCC(NS(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)C1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is SYLVMPPBLYISHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN9O5S2/c1-40(37)10-5-15(12-40)33-41(38,39)16-4-2-3-14(11-16)22(36)34-8-6-24(7-9-34)13-28-23(32-24)31-21(35)17-19(26)30-20(27)18(25)29-17/h2-4,11,15,33H,1,5-10,12-13H2,(H4,26,27,30)(H2,28,31,32,35).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 624.15 g/mol, XLogP of -0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-[(1-methylidene-1-oxothiolan-3-yl)sulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88893362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).