N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H21ClFN3O2S — CID 58390915

IUPACN-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2cc(C)c(C=O)c(C)c2)s1
InChIInChI=1S/C22H21ClFN3O2S/c1-4-5-9-27(21(29)16-7-6-8-18(23)19(16)24)22-26-25-20(30-22)15-10-13(2)17(12-28)14(3)11-15/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyKWZVQWRTJPLKBX-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.87
Rot. Bonds7

About N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 58390915) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID58390915
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC NameN-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2cc(C)c(C=O)c(C)c2)s1
InChIInChI=1S/C22H21ClFN3O2S/c1-4-5-9-27(21(29)16-7-6-8-18(23)19(16)24)22-26-25-20(30-22)15-10-13(2)17(12-28)14(3)11-15/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyKWZVQWRTJPLKBX-UHFFFAOYSA-N
XLogP5.87
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 58390915) is N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2cc(C)c(C=O)c(C)c2)s1.
What is the InChIKey of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KWZVQWRTJPLKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-4-5-9-27(21(29)16-7-6-8-18(23)19(16)24)22-26-25-20(30-22)15-10-13(2)17(12-28)14(3)11-15/h6-8,10-12H,4-5,9H2,1-3H3.
What are the key properties of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 445.95 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 58390915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).