N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide

C24H19ClN4O3S — CID 46332586

IUPACN-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1
InChIInChI=1S/C24H19ClN4O3S/c25-18-10-6-16(7-11-18)14-26-22(30)17-8-12-19(13-9-17)27-23(31)24-29-28-21(33-24)15-32-20-4-2-1-3-5-20/h1-13H,14-15H2,(H,26,30)(H,27,31)
InChIKeyBSZQYLPTJIMLPS-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.95
Rot. Bonds8

About N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide

N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332586) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332586
Molecular FormulaC24H19ClN4O3S
Molecular Weight478.96 g/mol
Exact Mass478.09
IUPAC NameN-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1
InChIInChI=1S/C24H19ClN4O3S/c25-18-10-6-16(7-11-18)14-26-22(30)17-8-12-19(13-9-17)27-23(31)24-29-28-21(33-24)15-32-20-4-2-1-3-5-20/h1-13H,14-15H2,(H,26,30)(H,27,31)
InChIKeyBSZQYLPTJIMLPS-UHFFFAOYSA-N
XLogP4.95
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
5-[(4-fluorophenoxy)methyl]-N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332856
5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332178
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
5-[(4-chlorophenoxy)methyl]-N-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332576
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319988

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide (CID 46332586) is N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BSZQYLPTJIMLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c25-18-10-6-16(7-11-18)14-26-22(30)17-8-12-19(13-9-17)27-23(31)24-29-28-21(33-24)15-32-20-4-2-1-3-5-20/h1-13H,14-15H2,(H,26,30)(H,27,31).
What are the key properties of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).