N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide

C13H16N4O2S — CID 82176268

IUPACN-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESNCc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C13H16N4O2S/c14-9-12-16-17-13(20-12)15-11(18)7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2,(H,15,17,18)
InChIKeyDHPLMXRPORCLML-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.79
Rot. Bonds7

About N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide

N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (PubChem CID 82176268) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
PubChem CID82176268
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESNCc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C13H16N4O2S/c14-9-12-16-17-13(20-12)15-11(18)7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2,(H,15,17,18)
InChIKeyDHPLMXRPORCLML-UHFFFAOYSA-N
XLogP1.79
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.79
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-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 33004637
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
CID 7943879
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
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
N-[2-(3-aminopropanoylamino)phenyl]-4-phenoxybutanamide
CID 82034361
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688

Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (CID 82176268) is N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is NCc1nnc(NC(=O)CCCOc2ccccc2)s1.
What is the InChIKey of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The InChIKey is DHPLMXRPORCLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-9-12-16-17-13(20-12)15-11(18)7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2,(H,15,17,18).
What are the key properties of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide has a molecular weight of 292.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 82176268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).