N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide

C14H17N3O2S — CID 655904

IUPACN-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C14H17N3O2S/c1-4-5-12(18)17(2)14-16-15-13(20-14)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyNCZBIISMTWUIKD-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.98
Rot. Bonds5

About N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide (PubChem CID 655904) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide
PubChem CID655904
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C14H17N3O2S/c1-4-5-12(18)17(2)14-16-15-13(20-14)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyNCZBIISMTWUIKD-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide (CID 655904) is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide is CCCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide?
The InChIKey is NCZBIISMTWUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-5-12(18)17(2)14-16-15-13(20-14)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3.
What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide?
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide has a molecular weight of 291.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbutanamide is sourced from PubChem (CID 655904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).