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

C27H26N4O4S — CID 46332642

IUPAC5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)cc1
InChIInChI=1S/C27H26N4O4S/c1-18(2)35-23-14-8-19(9-15-23)16-28-25(32)20-10-12-21(13-11-20)29-26(33)27-31-30-24(36-27)17-34-22-6-4-3-5-7-22/h3-15,18H,16-17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyVDRRDOPURQDCCC-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.09
Rot. Bonds10

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

5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332642) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332642
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)cc1
InChIInChI=1S/C27H26N4O4S/c1-18(2)35-23-14-8-19(9-15-23)16-28-25(32)20-10-12-21(13-11-20)29-26(33)27-31-30-24(36-27)17-34-22-6-4-3-5-7-22/h3-15,18H,16-17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyVDRRDOPURQDCCC-UHFFFAOYSA-N
XLogP5.09
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332586
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
1-N-benzyl-4-N-(4-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109046741
5-[(4-fluorophenoxy)methyl]-N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332856
2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353780
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
N-[(4-ethoxyphenyl)methyl]-4-propan-2-yloxybenzamide
CID 53282891
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604

Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332642) is 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)Oc1ccc(CNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)cc1.
What is the InChIKey of 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VDRRDOPURQDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-18(2)35-23-14-8-19(9-15-23)16-28-25(32)20-10-12-21(13-11-20)29-26(33)27-31-30-24(36-27)17-34-22-6-4-3-5-7-22/h3-15,18H,16-17H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).