[3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone

C17H15N3OS — CID 70122736

IUPAC[3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1nnc(N)s1
InChIInChI=1S/C17H15N3OS/c1-11(16-19-20-17(18)22-16)13-8-5-9-14(10-13)15(21)12-6-3-2-4-7-12/h2-11H,1H3,(H2,18,20)
InChIKeyRBFVPTGJYGLBHQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.50
Rot. Bonds4

About [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone

[3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone (PubChem CID 70122736) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone
PubChem CID70122736
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name[3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1nnc(N)s1
InChIInChI=1S/C17H15N3OS/c1-11(16-19-20-17(18)22-16)13-8-5-9-14(10-13)15(21)12-6-3-2-4-7-12/h2-11H,1H3,(H2,18,20)
InChIKeyRBFVPTGJYGLBHQ-UHFFFAOYSA-N
XLogP3.50
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone?
The IUPAC name of [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone (CID 70122736) is [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone is CC(c1cccc(C(=O)c2ccccc2)c1)c1nnc(N)s1.
What is the InChIKey of [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone?
The InChIKey is RBFVPTGJYGLBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11(16-19-20-17(18)22-16)13-8-5-9-14(10-13)15(21)12-6-3-2-4-7-12/h2-11H,1H3,(H2,18,20).
What are the key properties of [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone?
[3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone has a molecular weight of 309.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone is sourced from PubChem (CID 70122736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).