N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide

C18H13Cl2N6O2S+ — CID 167405126

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cncn1-[n+]1ccccc1Cl
InChIInChI=1S/C18H12Cl2N6O2S/c19-13-6-4-12(5-7-13)10-28-18-24-23-17(29-18)22-16(27)14-9-21-11-26(14)25-8-2-1-3-15(25)20/h1-9,11H,10H2/p+1
InChIKeyZAUVZVHFDUDIMS-UHFFFAOYSA-O
MW448.32 g/mol
LogP3.47
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide (PubChem CID 167405126) has the molecular formula C18H13Cl2N6O2S+ and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide
PubChem CID167405126
Molecular FormulaC18H13Cl2N6O2S+
Molecular Weight448.32 g/mol
Exact Mass447.02
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cncn1-[n+]1ccccc1Cl
InChIInChI=1S/C18H12Cl2N6O2S/c19-13-6-4-12(5-7-13)10-28-18-24-23-17(29-18)22-16(27)14-9-21-11-26(14)25-8-2-1-3-15(25)20/h1-9,11H,10H2/p+1
InChIKeyZAUVZVHFDUDIMS-UHFFFAOYSA-O
XLogP3.47
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-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

Related Compounds

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-methoxy-5-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155342632
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethoxy)phenyl]-6-methylpyridine-3-carboxamide
CID 155353814
8-[4-[[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]carbamoyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 175211297
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 177376226
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 155342307
5-N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-2,5-dicarboxamide
CID 167405101
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide
CID 155353971
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide
CID 155343181
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide
CID 155353808
N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155353937
N-[5-[(4-cyanophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 175679881
4-chloro-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 163391275

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide (CID 167405126) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide is O=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cncn1-[n+]1ccccc1Cl.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide?
The InChIKey is ZAUVZVHFDUDIMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12Cl2N6O2S/c19-13-6-4-12(5-7-13)10-28-18-24-23-17(29-18)22-16(27)14-9-21-11-26(14)25-8-2-1-3-15(25)20/h1-9,11H,10H2/p+1.
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-chloropyridin-1-ium-1-yl)imidazole-4-carboxamide is sourced from PubChem (CID 167405126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).