N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C20H19N3O2S — CID 58390901

IUPACN-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C20H19N3O2S/c1-2-3-13-23(19(25)17-7-5-4-6-8-17)20-22-21-18(26-20)16-11-9-15(14-24)10-12-16/h4-12,14H,2-3,13H2,1H3
InChIKeySIPFLKVKKZIBMR-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.46
Rot. Bonds7

About N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 58390901) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID58390901
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C20H19N3O2S/c1-2-3-13-23(19(25)17-7-5-4-6-8-17)20-22-21-18(26-20)16-11-9-15(14-24)10-12-16/h4-12,14H,2-3,13H2,1H3
InChIKeySIPFLKVKKZIBMR-UHFFFAOYSA-N
XLogP4.46
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3212807
N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
CID 174634907
3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 158492674
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390915
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390844
N-ethyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 1451553
2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride
CID 67051838
N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
CID 87317118

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 58390901) is N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(C=O)cc2)s1.
What is the InChIKey of N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SIPFLKVKKZIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-3-13-23(19(25)17-7-5-4-6-8-17)20-22-21-18(26-20)16-11-9-15(14-24)10-12-16/h4-12,14H,2-3,13H2,1H3.
What are the key properties of N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 365.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 58390901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).