N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide

C13H15N3O2S — CID 22423739

IUPACN-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(CC(C)O)ns2)cc1
InChIInChI=1S/C13H15N3O2S/c1-8-3-5-10(6-4-8)12(18)15-13-14-11(16-19-13)7-9(2)17/h3-6,9,17H,7H2,1-2H3,(H,14,15,16,18)
InChIKeyPICLUBHMRCQHBK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.02
Rot. Bonds4

About N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide

N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide (PubChem CID 22423739) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
PubChem CID22423739
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(CC(C)O)ns2)cc1
InChIInChI=1S/C13H15N3O2S/c1-8-3-5-10(6-4-8)12(18)15-13-14-11(16-19-13)7-9(2)17/h3-6,9,17H,7H2,1-2H3,(H,14,15,16,18)
InChIKeyPICLUBHMRCQHBK-UHFFFAOYSA-N
XLogP2.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide (CID 22423739) is N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc(CC(C)O)ns2)cc1.
What is the InChIKey of N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The InChIKey is PICLUBHMRCQHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-3-5-10(6-4-8)12(18)15-13-14-11(16-19-13)7-9(2)17/h3-6,9,17H,7H2,1-2H3,(H,14,15,16,18).
What are the key properties of N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide has a molecular weight of 277.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxypropyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 22423739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).