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

C13H16N4OS — CID 82176867

IUPACN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1
InChIInChI=1S/C13H16N4OS/c1-3-4-11(18)15-13-17-16-12(19-13)9-6-5-8(2)10(14)7-9/h5-7H,3-4,14H2,1-2H3,(H,15,17,18)
InChIKeySOXRFHUTETUPDO-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.83
Rot. Bonds4

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

N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 82176867) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID82176867
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1
InChIInChI=1S/C13H16N4OS/c1-3-4-11(18)15-13-17-16-12(19-13)9-6-5-8(2)10(14)7-9/h5-7H,3-4,14H2,1-2H3,(H,15,17,18)
InChIKeySOXRFHUTETUPDO-UHFFFAOYSA-N
XLogP2.83
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 82176862
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176854
N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176912
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105744
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176866
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
3-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119325693
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 845637
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 82176865
N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]pentanamide
CID 3471937
N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 82176944
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
CID 3116147

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 82176867) is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1.
What is the InChIKey of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is SOXRFHUTETUPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-4-11(18)15-13-17-16-12(19-13)9-6-5-8(2)10(14)7-9/h5-7H,3-4,14H2,1-2H3,(H,15,17,18).
What are the key properties of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 276.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 82176867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).