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

C23H29ClN8O4S — CID 59676766

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
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
InChIInChI=1S/C23H29ClN8O4S/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)/t12-,13-,15+/m0/s1
InChIKeyBMABUTXSEWGUST-KCQAQPDRSA-N
MW549.06 g/mol
LogP0.68
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

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 (PubChem CID 59676766) has the molecular formula C23H29ClN8O4S and a molecular weight of 549.06 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.

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
PubChem CID59676766
Molecular FormulaC23H29ClN8O4S
Molecular Weight549.06 g/mol
Exact Mass548.17
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
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
InChIInChI=1S/C23H29ClN8O4S/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)/t12-,13-,15+/m0/s1
InChIKeyBMABUTXSEWGUST-KCQAQPDRSA-N
XLogP0.68
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
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 (CID 59676766) 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.
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?
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 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.
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?
The InChIKey is BMABUTXSEWGUST-KCQAQPDRSA-N. The full InChI is InChI=1S/C23H29ClN8O4S/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)/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?
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 has a molecular weight of 549.06 g/mol, XLogP of 0.68, 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 is sourced from PubChem (CID 59676766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).