1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one

C11H14N4OS — CID 80607893

IUPAC1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
SMILESCCCNc1nnc(Cn2ccccc2=O)s1
InChIInChI=1S/C11H14N4OS/c1-2-6-12-11-14-13-9(17-11)8-15-7-4-3-5-10(15)16/h3-5,7H,2,6,8H2,1H3,(H,12,14)
InChIKeyXAEIJAIWOBDPMC-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.57
Rot. Bonds5

About 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one

1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one (PubChem CID 80607893) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
PubChem CID80607893
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
SMILESCCCNc1nnc(Cn2ccccc2=O)s1
InChIInChI=1S/C11H14N4OS/c1-2-6-12-11-14-13-9(17-11)8-15-7-4-3-5-10(15)16/h3-5,7H,2,6,8H2,1H3,(H,12,14)
InChIKeyXAEIJAIWOBDPMC-UHFFFAOYSA-N
XLogP1.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one (CID 80607893) is 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one is CCCNc1nnc(Cn2ccccc2=O)s1.
What is the InChIKey of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
The InChIKey is XAEIJAIWOBDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-6-12-11-14-13-9(17-11)8-15-7-4-3-5-10(15)16/h3-5,7H,2,6,8H2,1H3,(H,12,14).
What are the key properties of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one has a molecular weight of 250.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one is sourced from PubChem (CID 80607893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).