N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide

C22H22ClFN4O2S — CID 46867507

IUPACN-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2F)cc1Cl
InChIInChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-18(16)24)28(15-10-9-13(3)17(23)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)
InChIKeyTZHWKGVDSMDBGW-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.86
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide

N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide (PubChem CID 46867507) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
PubChem CID46867507
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2F)cc1Cl
InChIInChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-18(16)24)28(15-10-9-13(3)17(23)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)
InChIKeyTZHWKGVDSMDBGW-UHFFFAOYSA-N
XLogP4.86
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide (CID 46867507) is N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide is Cc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The InChIKey is TZHWKGVDSMDBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-18(16)24)28(15-10-9-13(3)17(23)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide is sourced from PubChem (CID 46867507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).