4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide

C17H24N4O2S — CID 39182909

IUPAC4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(OCCCc2nnc(NC(=O)CCCN)s2)cc1C
InChIInChI=1S/C17H24N4O2S/c1-12-7-8-14(11-13(12)2)23-10-4-6-16-20-21-17(24-16)19-15(22)5-3-9-18/h7-8,11H,3-6,9-10,18H2,1-2H3,(H,19,21,22)
InChIKeyMAJMKERIQOHRFQ-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.84
Rot. Bonds9

About 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide

4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 39182909) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID39182909
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(OCCCc2nnc(NC(=O)CCCN)s2)cc1C
InChIInChI=1S/C17H24N4O2S/c1-12-7-8-14(11-13(12)2)23-10-4-6-16-20-21-17(24-16)19-15(22)5-3-9-18/h7-8,11H,3-6,9-10,18H2,1-2H3,(H,19,21,22)
InChIKeyMAJMKERIQOHRFQ-UHFFFAOYSA-N
XLogP2.84
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[5-[3-(2,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 39182914
4-(3,4-dimethylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 145420181
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 82176268
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
2-(4-chloro-3-methylphenoxy)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16551051
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-phenoxypropanamide
CID 35865392
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 82176492
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916819
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
N-(2-aminophenyl)-4-(3,4-dimethylphenoxy)butanamide;hydrochloride
CID 119422856

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 39182909) is 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccc(OCCCc2nnc(NC(=O)CCCN)s2)cc1C.
What is the InChIKey of 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is MAJMKERIQOHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12-7-8-14(11-13(12)2)23-10-4-6-16-20-21-17(24-16)19-15(22)5-3-9-18/h7-8,11H,3-6,9-10,18H2,1-2H3,(H,19,21,22).
What are the key properties of 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide?
4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 348.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 39182909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).