methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate

C21H23N7O5S — CID 168736593

IUPACmethyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1cccc(-c2ncc(C(=O)N(C)C)s2)c1OC
InChIInChI=1S/C21H23N7O5S/c1-22-18(29)16-13(9-15(26-27-16)25-21(31)33-5)24-12-8-6-7-11(17(12)32-4)19-23-10-14(34-19)20(30)28(2)3/h6-10H,1-5H3,(H,22,29)(H2,24,25,26,31)/i1D3
InChIKeyCTNSVSBHLXLKLN-FIBGUPNXSA-N
MW488.54 g/mol
LogP2.59
Rot. Bonds8

About methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate

methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate (PubChem CID 168736593) has the molecular formula C21H23N7O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
PubChem CID168736593
Molecular FormulaC21H23N7O5S
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Namemethyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1cccc(-c2ncc(C(=O)N(C)C)s2)c1OC
InChIInChI=1S/C21H23N7O5S/c1-22-18(29)16-13(9-15(26-27-16)25-21(31)33-5)24-12-8-6-7-11(17(12)32-4)19-23-10-14(34-19)20(30)28(2)3/h6-10H,1-5H3,(H,22,29)(H2,24,25,26,31)/i1D3
InChIKeyCTNSVSBHLXLKLN-FIBGUPNXSA-N
XLogP2.59
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-5-fluoro-2-methoxyphenyl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 166585037
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[4-(dimethylamino)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 166584816
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate
CID 166584857
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585083
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585036
6-(cyclopropanecarbonylamino)-4-[3-[5-(methanesulfonamido)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584933
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 166584824
6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585044
4-[3-[5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-[(6-methylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584907
6-(cyclopropanecarbonylamino)-4-[3-[4-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028726
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
The IUPAC name of methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate (CID 168736593) is methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate.
What is the SMILES notation for methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
The canonical SMILES for methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1cccc(-c2ncc(C(=O)N(C)C)s2)c1OC.
What is the InChIKey of methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
The InChIKey is CTNSVSBHLXLKLN-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H23N7O5S/c1-22-18(29)16-13(9-15(26-27-16)25-21(31)33-5)24-12-8-6-7-11(17(12)32-4)19-23-10-14(34-19)20(30)28(2)3/h6-10H,1-5H3,(H,22,29)(H2,24,25,26,31)/i1D3.
What are the key properties of methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate?
methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate has a molecular weight of 488.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate is sourced from PubChem (CID 168736593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).