N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C25H25N5O4S — CID 46332526

IUPACN-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCc4c(C)noc4C)c3)s2)cc1
InChIInChI=1S/C25H25N5O4S/c1-15-7-9-20(10-8-15)33-14-22-28-29-25(35-22)24(32)27-19-6-4-5-18(13-19)23(31)26-12-11-21-16(2)30-34-17(21)3/h4-10,13H,11-12,14H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyIBQKYZCMWWUWEB-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332526) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332526
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCc4c(C)noc4C)c3)s2)cc1
InChIInChI=1S/C25H25N5O4S/c1-15-7-9-20(10-8-15)33-14-22-28-29-25(35-22)24(32)27-19-6-4-5-18(13-19)23(31)26-12-11-21-16(2)30-34-17(21)3/h4-10,13H,11-12,14H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyIBQKYZCMWWUWEB-UHFFFAOYSA-N
XLogP4.26
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330018
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
N-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332334
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbenzamide
CID 110422781
5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332344
N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332526) is N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCc4c(C)noc4C)c3)s2)cc1.
What is the InChIKey of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IBQKYZCMWWUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-15-7-9-20(10-8-15)33-14-22-28-29-25(35-22)24(32)27-19-6-4-5-18(13-19)23(31)26-12-11-21-16(2)30-34-17(21)3/h4-10,13H,11-12,14H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).