N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide

C19H20FN7O3S — CID 87095233

IUPACN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide
SMILESCNc1n[nH]c(=O)cc1C(=O)N(C)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C19H20FN7O3S/c1-21-16-14(7-15(28)25-26-16)17(29)27(2)9-13-10-31-19(23-13)24-18(30)22-8-11-4-3-5-12(20)6-11/h3-7,10H,8-9H2,1-2H3,(H,21,26)(H,25,28)(H2,22,23,24,30)
InChIKeyOFJYMQMNFIUVGY-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.00
Rot. Bonds7

About N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide (PubChem CID 87095233) has the molecular formula C19H20FN7O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide
PubChem CID87095233
Molecular FormulaC19H20FN7O3S
Molecular Weight445.48 g/mol
Exact Mass445.13
IUPAC NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide
SMILESCNc1n[nH]c(=O)cc1C(=O)N(C)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C19H20FN7O3S/c1-21-16-14(7-15(28)25-26-16)17(29)27(2)9-13-10-31-19(23-13)24-18(30)22-8-11-4-3-5-12(20)6-11/h3-7,10H,8-9H2,1-2H3,(H,21,26)(H,25,28)(H2,22,23,24,30)
InChIKeyOFJYMQMNFIUVGY-UHFFFAOYSA-N
XLogP2.00
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87095002
3-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-6-methoxy-N-methylpyridazine-4-carboxamide
CID 86661317
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
6-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-methylpyridazine-4-carboxamide
CID 86661325
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 87095221
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87095159
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 87095207
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 87095634

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide?
The IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide (CID 87095233) is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide.
What is the SMILES notation for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide?
The canonical SMILES for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide is CNc1n[nH]c(=O)cc1C(=O)N(C)Cc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide?
The InChIKey is OFJYMQMNFIUVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O3S/c1-21-16-14(7-15(28)25-26-16)17(29)27(2)9-13-10-31-19(23-13)24-18(30)22-8-11-4-3-5-12(20)6-11/h3-7,10H,8-9H2,1-2H3,(H,21,26)(H,25,28)(H2,22,23,24,30).
What are the key properties of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide?
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide is sourced from PubChem (CID 87095233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).