N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H15N3OS — CID 747161

IUPACN-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C13H15N3OS/c1-2-11(17)14-13-16-15-12(18-13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17)
InChIKeyVAAIWPKVHSUHQG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.67
Rot. Bonds5

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

N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 747161) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID747161
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C13H15N3OS/c1-2-11(17)14-13-16-15-12(18-13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17)
InChIKeyVAAIWPKVHSUHQG-UHFFFAOYSA-N
XLogP2.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 747161) is N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(CCc2ccccc2)s1.
What is the InChIKey of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is VAAIWPKVHSUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-11(17)14-13-16-15-12(18-13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17).
What are the key properties of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 261.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 747161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).