N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide

C18H25N3OS — CID 1451633

IUPACN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide
SMILESCCCN(C(=O)CC)c1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C18H25N3OS/c1-6-12-21(15(22)7-2)17-20-19-16(23-17)13-8-10-14(11-9-13)18(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyMAKWMOOTRCJYMY-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.66
Rot. Bonds5

About N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide (PubChem CID 1451633) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide
PubChem CID1451633
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide
SMILESCCCN(C(=O)CC)c1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C18H25N3OS/c1-6-12-21(15(22)7-2)17-20-19-16(23-17)13-8-10-14(11-9-13)18(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyMAKWMOOTRCJYMY-UHFFFAOYSA-N
XLogP4.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide (CID 1451633) is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide is CCCN(C(=O)CC)c1nnc(-c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide?
The InChIKey is MAKWMOOTRCJYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-6-12-21(15(22)7-2)17-20-19-16(23-17)13-8-10-14(11-9-13)18(3,4)5/h8-11H,6-7,12H2,1-5H3.
What are the key properties of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide?
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide has a molecular weight of 331.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide is sourced from PubChem (CID 1451633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).