N-[(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]pyridine-2-carboxamide

C23H29ClN8O3S2 — CID 59676955

IUPACN-[(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]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=S)C(=O)Nc3ccc(Cl)nn3)sc2C1
InChIInChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(26-21(36)19(33)28-18-7-6-17(24)29-30-18)15(10-12)25-20(34)22-27-14-8-9-32(3)11-16(14)37-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,25,34)(H,26,36)(H,28,30,33)/t12-,13-,15+/m0/s1
InChIKeyGCCQREWVUXKLQL-KCQAQPDRSA-N
MW565.13 g/mol
LogP1.49
Rot. Bonds5

About N-[(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]pyridine-2-carboxamide

N-[(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]pyridine-2-carboxamide (PubChem CID 59676955) has the molecular formula C23H29ClN8O3S2 and a molecular weight of 565.13 g/mol. Its IUPAC name is N-[(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]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(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]pyridine-2-carboxamide
PubChem CID59676955
Molecular FormulaC23H29ClN8O3S2
Molecular Weight565.13 g/mol
Exact Mass564.15
IUPAC NameN-[(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]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=S)C(=O)Nc3ccc(Cl)nn3)sc2C1
InChIInChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(26-21(36)19(33)28-18-7-6-17(24)29-30-18)15(10-12)25-20(34)22-27-14-8-9-32(3)11-16(14)37-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,25,34)(H,26,36)(H,28,30,33)/t12-,13-,15+/m0/s1
InChIKeyGCCQREWVUXKLQL-KCQAQPDRSA-N
XLogP1.49
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.13
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(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]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(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]pyridine-2-carboxamide?
The IUPAC name of N-[(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]pyridine-2-carboxamide (CID 59676955) is N-[(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]pyridine-2-carboxamide.
What is the SMILES notation for N-[(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]pyridine-2-carboxamide?
The canonical SMILES for N-[(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]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=S)C(=O)Nc3ccc(Cl)nn3)sc2C1.
What is the InChIKey of N-[(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]pyridine-2-carboxamide?
The InChIKey is GCCQREWVUXKLQL-KCQAQPDRSA-N. The full InChI is InChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)12-4-5-13(26-21(36)19(33)28-18-7-6-17(24)29-30-18)15(10-12)25-20(34)22-27-14-8-9-32(3)11-16(14)37-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,25,34)(H,26,36)(H,28,30,33)/t12-,13-,15+/m0/s1.
What are the key properties of N-[(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]pyridine-2-carboxamide?
N-[(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]pyridine-2-carboxamide has a molecular weight of 565.13 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]pyridine-2-carboxamide is sourced from PubChem (CID 59676955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).