N'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylamino]cyclohexyl]oxamide

C23H31ClN8O3S — CID 142213790

IUPACN'-(6-chloropyridazin-3-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methylamino]cyclohexyl]oxamide
SMILESCN1CCc2nc(CN[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)nn3)sc2C1
InChIInChI=1S/C23H31ClN8O3S/c1-31(2)23(35)13-4-5-14(27-21(33)22(34)28-19-7-6-18(24)29-30-19)16(10-13)25-11-20-26-15-8-9-32(3)12-17(15)36-20/h6-7,13-14,16,25H,4-5,8-12H2,1-3H3,(H,27,33)(H,28,30,34)/t13-,14-,16+/m0/s1
InChIKeyOYHJZHHLFXLURL-OFQRWUPVSA-N
MW535.07 g/mol
LogP1.04
Rot. Bonds6

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]pyridin-2-yl)methylamino]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]pyridin-2-yl)methylamino]cyclohexyl]oxamide (PubChem CID 142213790) has the molecular formula C23H31ClN8O3S and a molecular weight of 535.07 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]pyridin-2-yl)methylamino]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]pyridin-2-yl)methylamino]cyclohexyl]oxamide
PubChem CID142213790
Molecular FormulaC23H31ClN8O3S
Molecular Weight535.07 g/mol
Exact Mass534.19
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]pyridin-2-yl)methylamino]cyclohexyl]oxamide
SMILESCN1CCc2nc(CN[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)nn3)sc2C1
InChIInChI=1S/C23H31ClN8O3S/c1-31(2)23(35)13-4-5-14(27-21(33)22(34)28-19-7-6-18(24)29-30-19)16(10-13)25-11-20-26-15-8-9-32(3)12-17(15)36-20/h6-7,13-14,16,25H,4-5,8-12H2,1-3H3,(H,27,33)(H,28,30,34)/t13-,14-,16+/m0/s1
InChIKeyOYHJZHHLFXLURL-OFQRWUPVSA-N
XLogP1.04
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 51.04
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]pyridin-2-yl)methylamino]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]pyridin-2-yl)methylamino]cyclohexyl]oxamide (CID 142213790) 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]pyridin-2-yl)methylamino]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]pyridin-2-yl)methylamino]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]pyridin-2-yl)methylamino]cyclohexyl]oxamide is CN1CCc2nc(CN[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]pyridin-2-yl)methylamino]cyclohexyl]oxamide?
The InChIKey is OYHJZHHLFXLURL-OFQRWUPVSA-N. The full InChI is InChI=1S/C23H31ClN8O3S/c1-31(2)23(35)13-4-5-14(27-21(33)22(34)28-19-7-6-18(24)29-30-19)16(10-13)25-11-20-26-15-8-9-32(3)12-17(15)36-20/h6-7,13-14,16,25H,4-5,8-12H2,1-3H3,(H,27,33)(H,28,30,34)/t13-,14-,16+/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]pyridin-2-yl)methylamino]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]pyridin-2-yl)methylamino]cyclohexyl]oxamide has a molecular weight of 535.07 g/mol, XLogP of 1.04, 6 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]pyridin-2-yl)methylamino]cyclohexyl]oxamide is sourced from PubChem (CID 142213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).