3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C13H15N3O2S2 — CID 25499126

IUPAC3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(NCCc2ccccc2)s1
InChIInChI=1S/C13H15N3O2S2/c17-11(18)7-9-19-13-16-15-12(20-13)14-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,17,18)
InChIKeyOHAOVOHMERODCH-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.76
Rot. Bonds8

About 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 25499126) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID25499126
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(NCCc2ccccc2)s1
InChIInChI=1S/C13H15N3O2S2/c17-11(18)7-9-19-13-16-15-12(20-13)14-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,17,18)
InChIKeyOHAOVOHMERODCH-UHFFFAOYSA-N
XLogP2.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-(3-acetylphenyl)-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17433020
N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24592985
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
5-phenyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 31535225
N-[4-(difluoromethylsulfonyl)phenyl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572341
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7855233
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319852
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24558747

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 25499126) is 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(NCCc2ccccc2)s1.
What is the InChIKey of 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is OHAOVOHMERODCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-11(18)7-9-19-13-16-15-12(20-13)14-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,17,18).
What are the key properties of 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 309.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 25499126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).