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

C19H27N3OS — CID 3116147

IUPACN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C19H27N3OS/c1-5-6-7-8-9-16(23)20-18-22-21-17(24-18)14-10-12-15(13-11-14)19(2,3)4/h10-13H,5-9H2,1-4H3,(H,20,22,23)
InChIKeyVGXLBSFFADVRIN-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.41
Rot. Bonds7

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

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide (PubChem CID 3116147) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
PubChem CID3116147
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C19H27N3OS/c1-5-6-7-8-9-16(23)20-18-22-21-17(24-18)14-10-12-15(13-11-14)19(2,3)4/h10-13H,5-9H2,1-4H3,(H,20,22,23)
InChIKeyVGXLBSFFADVRIN-UHFFFAOYSA-N
XLogP5.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide
CID 21156996
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729811
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)octadecanamide
CID 108744035
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176854
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729806
N-(5-methyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 5078577
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 945350
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
N-(5-amino-1,3,4-thiadiazol-2-yl)heptanamide
CID 114754330
N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 7327009

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide (CID 3116147) is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide is CCCCCCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide?
The InChIKey is VGXLBSFFADVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-5-6-7-8-9-16(23)20-18-22-21-17(24-18)14-10-12-15(13-11-14)19(2,3)4/h10-13H,5-9H2,1-4H3,(H,20,22,23).
What are the key properties of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide?
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide has a molecular weight of 345.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 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]heptanamide is sourced from PubChem (CID 3116147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).