N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride

C23H30Cl2N8O4S — CID 87252197

IUPACN'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)nn3)sc2C1.Cl
InChIInChI=1S/C23H29ClN8O4S.ClH/c1-31(2)23(36)12-4-5-13(25-19(33)20(34)28-18-7-6-17(24)29-30-18)15(10-12)26-21(35)22-27-14-8-9-32(3)11-16(14)37-22;/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,25,33)(H,26,35)(H,28,30,34);1H/t12-,13-,15+;/m0./s1
InChIKeyDGWXVIINPXDZHQ-FITVTZAYSA-N
MW585.52 g/mol
LogP1.11
Rot. Bonds5

About N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride

N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride (PubChem CID 87252197) has the molecular formula C23H30Cl2N8O4S and a molecular weight of 585.52 g/mol. Its IUPAC name is N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride.

Molecular Properties

Compound NameN'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
PubChem CID87252197
Molecular FormulaC23H30Cl2N8O4S
Molecular Weight585.52 g/mol
Exact Mass584.15
IUPAC NameN'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)nn3)sc2C1.Cl
InChIInChI=1S/C23H29ClN8O4S.ClH/c1-31(2)23(36)12-4-5-13(25-19(33)20(34)28-18-7-6-17(24)29-30-18)15(10-12)26-21(35)22-27-14-8-9-32(3)11-16(14)37-22;/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,25,33)(H,26,35)(H,28,30,34);1H/t12-,13-,15+;/m0./s1
InChIKeyDGWXVIINPXDZHQ-FITVTZAYSA-N
XLogP1.11
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The IUPAC name of N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride (CID 87252197) is N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride.
What is the SMILES notation for N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The canonical SMILES for N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)nn3)sc2C1.Cl.
What is the InChIKey of N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The InChIKey is DGWXVIINPXDZHQ-FITVTZAYSA-N. The full InChI is InChI=1S/C23H29ClN8O4S.ClH/c1-31(2)23(36)12-4-5-13(25-19(33)20(34)28-18-7-6-17(24)29-30-18)15(10-12)26-21(35)22-27-14-8-9-32(3)11-16(14)37-22;/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,25,33)(H,26,35)(H,28,30,34);1H/t12-,13-,15+;/m0./s1.
What are the key properties of N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride has a molecular weight of 585.52 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride is sourced from PubChem (CID 87252197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).