N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide

C16H21N3OS — CID 3230592

IUPACN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)c1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C16H21N3OS/c1-4-7-14(20)19(10-5-2)16-18-17-15(21-16)13-9-6-8-12(3)11-13/h6,8-9,11H,4-5,7,10H2,1-3H3
InChIKeyLTSQWDOMJZELRV-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.06
Rot. Bonds6

About N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide

N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide (PubChem CID 3230592) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide.

Molecular Properties

Compound NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide
PubChem CID3230592
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)c1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C16H21N3OS/c1-4-7-14(20)19(10-5-2)16-18-17-15(21-16)13-9-6-8-12(3)11-13/h6,8-9,11H,4-5,7,10H2,1-3H3
InChIKeyLTSQWDOMJZELRV-UHFFFAOYSA-N
XLogP4.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1444781
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3230629
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-ethyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451783
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropanamide
CID 1451633
N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)pentanamide
CID 3230641
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-N-propylacetamide
CID 1444729
N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
5-(3-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 154810072
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)-3-methylbenzamide
CID 3230667
N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451754

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide?
The IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide (CID 3230592) is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide.
What is the SMILES notation for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide?
The canonical SMILES for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide is CCCC(=O)N(CCC)c1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide?
The InChIKey is LTSQWDOMJZELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-7-14(20)19(10-5-2)16-18-17-15(21-16)13-9-6-8-12(3)11-13/h6,8-9,11H,4-5,7,10H2,1-3H3.
What are the key properties of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide?
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide has a molecular weight of 303.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide is sourced from PubChem (CID 3230592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).