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

C19H25N3O3S — CID 46969308

IUPACN-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide
SMILESCc1cccc(OC(C)c2nnc(NC(=O)CCC3CCCO3)s2)c1C
InChIInChI=1S/C19H25N3O3S/c1-12-6-4-8-16(13(12)2)25-14(3)18-21-22-19(26-18)20-17(23)10-9-15-7-5-11-24-15/h4,6,8,14-15H,5,7,9-11H2,1-3H3,(H,20,22,23)
InChIKeyVSJUAUVEJKLKRA-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.19
Rot. Bonds7

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

N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide (PubChem CID 46969308) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide
PubChem CID46969308
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide
SMILESCc1cccc(OC(C)c2nnc(NC(=O)CCC3CCCO3)s2)c1C
InChIInChI=1S/C19H25N3O3S/c1-12-6-4-8-16(13(12)2)25-14(3)18-21-22-19(26-18)20-17(23)10-9-15-7-5-11-24-15/h4,6,8,14-15H,5,7,9-11H2,1-3H3,(H,20,22,23)
InChIKeyVSJUAUVEJKLKRA-UHFFFAOYSA-N
XLogP4.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate
CID 86929341
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39090374
(2R)-2-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-oxolan-2-yl]propanamide
CID 97015761
2-(2,3-dimethylphenoxy)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62573039
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(oxolan-2-yl)propanamide
CID 51077970
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
CID 19191037
N-(4-methyl-1,3-thiazol-2-yl)-3-[(2R)-oxolan-2-yl]propanamide
CID 94175491
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
(2S)-2-(2,3-dimethylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 92676912
N-[2-methyl-3-[3-(oxolan-2-yl)propanoylamino]phenyl]benzamide
CID 87028458
N-[(2S)-2-(4-methylphenoxy)propyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 96566487

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide (CID 46969308) is N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide is Cc1cccc(OC(C)c2nnc(NC(=O)CCC3CCCO3)s2)c1C.
What is the InChIKey of N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide?
The InChIKey is VSJUAUVEJKLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-6-4-8-16(13(12)2)25-14(3)18-21-22-19(26-18)20-17(23)10-9-15-7-5-11-24-15/h4,6,8,14-15H,5,7,9-11H2,1-3H3,(H,20,22,23).
What are the key properties of N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide?
N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide has a molecular weight of 375.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 46969308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).