5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

C22H21ClN4O4S — CID 92871834

IUPAC5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C22H21ClN4O4S/c23-15-6-8-17(9-7-15)31-13-19-26-27-22(32-19)21(29)25-16-4-1-3-14(11-16)20(28)24-12-18-5-2-10-30-18/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,24,28)(H,25,29)/t18-/m1/s1
InChIKeyMESYZOKLQLPPEY-GOSISDBHSA-N
MW472.95 g/mol
LogP3.93
Rot. Bonds8

About 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871834) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871834
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C22H21ClN4O4S/c23-15-6-8-17(9-7-15)31-13-19-26-27-22(32-19)21(29)25-16-4-1-3-14(11-16)20(28)24-12-18-5-2-10-30-18/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,24,28)(H,25,29)/t18-/m1/s1
InChIKeyMESYZOKLQLPPEY-GOSISDBHSA-N
XLogP3.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332178
N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320235
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
2,4-dichloro-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202248
2-chloro-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 26256690
4-[(4-chlorophenoxy)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 895178
N-(oxolan-2-ylmethyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17202238
N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54821908
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 17202413
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871834) is 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MESYZOKLQLPPEY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c23-15-6-8-17(9-7-15)31-13-19-26-27-22(32-19)21(29)25-16-4-1-3-14(11-16)20(28)24-12-18-5-2-10-30-18/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,24,28)(H,25,29)/t18-/m1/s1.
What are the key properties of 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).