N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide

C17H13Cl2FN4O2S — CID 89218499

IUPACN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F
InChIInChI=1S/C17H13Cl2FN4O2S/c1-8-16(27-24-23-8)17(25)22-7-9-2-3-13(19)15(14(9)20)26-12-5-10(18)4-11(21)6-12/h2-6H,7,21H2,1H3,(H,22,25)
InChIKeyDPPXSEZUJZQORM-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.60
Rot. Bonds5

About N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 89218499) has the molecular formula C17H13Cl2FN4O2S and a molecular weight of 427.29 g/mol. Its IUPAC name is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
PubChem CID89218499
Molecular FormulaC17H13Cl2FN4O2S
Molecular Weight427.29 g/mol
Exact Mass426.01
IUPAC NameN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F
InChIInChI=1S/C17H13Cl2FN4O2S/c1-8-16(27-24-23-8)17(25)22-7-9-2-3-13(19)15(14(9)20)26-12-5-10(18)4-11(21)6-12/h2-6H,7,21H2,1H3,(H,22,25)
InChIKeyDPPXSEZUJZQORM-UHFFFAOYSA-N
XLogP4.60
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 89218603
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 89041799
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 89218724
2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
CID 89218563
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
CID 89218682
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89218720
N-[[3-(3-amino-5-methoxyphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218680
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide
CID 89041750
N-[(3,4-dichlorophenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 70605698
tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate
CID 89041819
N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218764
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-N-ethyl-1H-imidazole-5-carboxamide
CID 89218459

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide (CID 89218499) is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F.
What is the InChIKey of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is DPPXSEZUJZQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O2S/c1-8-16(27-24-23-8)17(25)22-7-9-2-3-13(19)15(14(9)20)26-12-5-10(18)4-11(21)6-12/h2-6H,7,21H2,1H3,(H,22,25).
What are the key properties of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide?
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 427.29 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 89218499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).