methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate

C21H21ClN6O3S — CID 143235526

IUPACmethyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate
SMILES[H]/N=C(\OC)N(CC)c1ccc(NC(=O)c2sc(C)nc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H21ClN6O3S/c1-4-28(21(23)31-3)15-8-6-14(7-9-15)26-20(30)18-17(25-12(2)32-18)19(29)27-16-10-5-13(22)11-24-16/h5-11,23H,4H2,1-3H3,(H,26,30)(H,24,27,29)/b23-21-
InChIKeyWYCPDRDILANWDJ-LNVKXUELSA-N
MW472.96 g/mol
LogP4.41
Rot. Bonds6

About methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate

methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate (PubChem CID 143235526) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate.

Molecular Properties

Compound Namemethyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate
PubChem CID143235526
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Namemethyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate
SMILES[H]/N=C(\OC)N(CC)c1ccc(NC(=O)c2sc(C)nc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H21ClN6O3S/c1-4-28(21(23)31-3)15-8-6-14(7-9-15)26-20(30)18-17(25-12(2)32-18)19(29)27-16-10-5-13(22)11-24-16/h5-11,23H,4H2,1-3H3,(H,26,30)(H,24,27,29)/b23-21-
InChIKeyWYCPDRDILANWDJ-LNVKXUELSA-N
XLogP4.41
TPSA120.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 47019747
[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazol-5-yl] hydrogen carbonate
CID 69365456
3-N-(5-chloro-2-pyridinyl)-2-N-[4-(propylamino)phenyl]pyrazine-2,3-dicarboxamide
CID 59799292
N-(5-chloro-2-pyridinyl)-4-(propanoylamino)benzamide
CID 2988082
N-(5-chloro-2-pyridinyl)-5-(ethylamino)pyridine-2-carboxamide
CID 104640067
N-(5-chloro-2-pyridinyl)-5-(methylamino)pyridine-2-carboxamide
CID 104640066
N-(5-chloro-2-pyridinyl)-3-ethoxy-6,7-dimethylquinoxaline-2-carboxamide
CID 50780056
3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 22596412
N-(4-chlorophenyl)-2-ethyl-4-methylpyrimidine-5-carboxamide
CID 53080138
N-(5-chloro-2-pyridinyl)-2-methyl-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 70070487
N-(5-chloro-2-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 949027
3-amino-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 61094139

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate?
The IUPAC name of methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate (CID 143235526) is methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate.
What is the SMILES notation for methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate?
The canonical SMILES for methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate is [H]/N=C(\OC)N(CC)c1ccc(NC(=O)c2sc(C)nc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate?
The InChIKey is WYCPDRDILANWDJ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-4-28(21(23)31-3)15-8-6-14(7-9-15)26-20(30)18-17(25-12(2)32-18)19(29)27-16-10-5-13(22)11-24-16/h5-11,23H,4H2,1-3H3,(H,26,30)(H,24,27,29)/b23-21-.
What are the key properties of methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate?
methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate has a molecular weight of 472.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]-N-ethylcarbamimidate is sourced from PubChem (CID 143235526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).