5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide

C23H30ClN8O3S2+ — CID 87754356

IUPAC5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)nn2)[C@H]([N+]2(C)CCc3nc(C(N)=O)sc3C2)C1
InChIInChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(26-21(36)20(34)28-18-7-6-17(24)29-30-18)15(10-12)32(3)9-8-14-16(11-32)37-22(27-14)19(25)33/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H3-,25,26,28,30,33,34,36)/p+1/t12-,13-,15+,32?/m0/s1
InChIKeyIJGHIHONFLHMCE-QNQQPUQASA-O
MW566.13 g/mol
LogP1.37
Rot. Bonds5

About 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide

5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide (PubChem CID 87754356) has the molecular formula C23H30ClN8O3S2+ and a molecular weight of 566.13 g/mol. Its IUPAC name is 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide.

Molecular Properties

Compound Name5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide
PubChem CID87754356
Molecular FormulaC23H30ClN8O3S2+
Molecular Weight566.13 g/mol
Exact Mass565.16
IUPAC Name5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)nn2)[C@H]([N+]2(C)CCc3nc(C(N)=O)sc3C2)C1
InChIInChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(26-21(36)20(34)28-18-7-6-17(24)29-30-18)15(10-12)32(3)9-8-14-16(11-32)37-22(27-14)19(25)33/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H3-,25,26,28,30,33,34,36)/p+1/t12-,13-,15+,32?/m0/s1
InChIKeyIJGHIHONFLHMCE-QNQQPUQASA-O
XLogP1.37
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.13
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
The IUPAC name of 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide (CID 87754356) is 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide.
What is the SMILES notation for 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
The canonical SMILES for 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide is CN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)nn2)[C@H]([N+]2(C)CCc3nc(C(N)=O)sc3C2)C1.
What is the InChIKey of 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
The InChIKey is IJGHIHONFLHMCE-QNQQPUQASA-O. The full InChI is InChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(26-21(36)20(34)28-18-7-6-17(24)29-30-18)15(10-12)32(3)9-8-14-16(11-32)37-22(27-14)19(25)33/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H3-,25,26,28,30,33,34,36)/p+1/t12-,13-,15+,32?/m0/s1.
What are the key properties of 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide has a molecular weight of 566.13 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide is sourced from PubChem (CID 87754356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).