N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide

C16H12ClN3O2S — CID 73254131

IUPACN-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide
SMILESO=C(NCc1ccc(Oc2ccc(Cl)cc2)cc1)c1csnn1
InChIInChI=1S/C16H12ClN3O2S/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)9-18-16(21)15-10-23-20-19-15/h1-8,10H,9H2,(H,18,21)
InChIKeyJXWPFDLKEYCWHG-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.91
Rot. Bonds5

About N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide

N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide (PubChem CID 73254131) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide
PubChem CID73254131
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC NameN-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide
SMILESO=C(NCc1ccc(Oc2ccc(Cl)cc2)cc1)c1csnn1
InChIInChI=1S/C16H12ClN3O2S/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)9-18-16(21)15-10-23-20-19-15/h1-8,10H,9H2,(H,18,21)
InChIKeyJXWPFDLKEYCWHG-UHFFFAOYSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
CID 62033869
N-(1H-pyrazol-4-ylmethyl)thiadiazole-4-carboxamide
CID 65215949
N-[(4-chlorophenyl)methyl]pyridazine-3-carboxamide
CID 110851460
N-[(4-phenoxyphenyl)methyl]pyrazine-2-carboxamide
CID 110793747
N-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1445695
N-[(5-bromothiophen-3-yl)methyl]thiadiazole-4-carboxamide
CID 47329110
N-[[3-(pyridine-2-carbonylamino)phenyl]methyl]thiadiazole-4-carboxamide
CID 166190967
2-N-[(4-chlorophenyl)methyl]-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094411
N-[(4-phenoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 60618920
N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide
CID 81429616
N-[(4-chlorophenyl)methyl]-6-(4-methoxyanilino)pyridazine-3-carboxamide
CID 109119926
4-[(4-chlorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109211857

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide (CID 73254131) is N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide is O=C(NCc1ccc(Oc2ccc(Cl)cc2)cc1)c1csnn1.
What is the InChIKey of N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide?
The InChIKey is JXWPFDLKEYCWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)9-18-16(21)15-10-23-20-19-15/h1-8,10H,9H2,(H,18,21).
What are the key properties of N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide?
N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide has a molecular weight of 345.81 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 73254131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).