2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide

C17H20ClN3O3S — CID 19191706

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nnc(C3CCCO3)s2)cc(C)c1Cl
InChIInChI=1S/C17H20ClN3O3S/c1-9-7-12(8-10(2)14(9)18)24-11(3)15(22)19-17-21-20-16(25-17)13-5-4-6-23-13/h7-8,11,13H,4-6H2,1-3H3,(H,19,21,22)
InChIKeyYXWCAHKEVZJORG-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.07
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 19191706) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID19191706
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nnc(C3CCCO3)s2)cc(C)c1Cl
InChIInChI=1S/C17H20ClN3O3S/c1-9-7-12(8-10(2)14(9)18)24-11(3)15(22)19-17-21-20-16(25-17)13-5-4-6-23-13/h7-8,11,13H,4-6H2,1-3H3,(H,19,21,22)
InChIKeyYXWCAHKEVZJORG-UHFFFAOYSA-N
XLogP4.07
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 27232484
3-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 16876533
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 42335736
(2R)-2-(4-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2667682
2-(3-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17218012
4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 39040742
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178929
3-chloro-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51721207
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 45154366
(2S)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 35570023
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)propanamide
CID 35526865
2-chloro-5-(2-methylpropyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75489838

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide (CID 19191706) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1cc(OC(C)C(=O)Nc2nnc(C3CCCO3)s2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is YXWCAHKEVZJORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-9-7-12(8-10(2)14(9)18)24-11(3)15(22)19-17-21-20-16(25-17)13-5-4-6-23-13/h7-8,11,13H,4-6H2,1-3H3,(H,19,21,22).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 381.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 19191706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).