4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

C23H23ClN6O2S — CID 22424605

IUPAC4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1Cl
InChIInChI=1S/C23H23ClN6O2S/c1-13-19(27-29-30(13)16-10-11-18(32-5)17(24)12-16)20-25-22(33-28-20)26-21(31)14-6-8-15(9-7-14)23(2,3)4/h6-12H,1-5H3,(H,25,26,28,31)
InChIKeyJMPGCQNVWXEEDT-UHFFFAOYSA-N
MW483.00 g/mol
LogP5.31
Rot. Bonds5

About 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 22424605) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID22424605
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1Cl
InChIInChI=1S/C23H23ClN6O2S/c1-13-19(27-29-30(13)16-10-11-18(32-5)17(24)12-16)20-25-22(33-28-20)26-21(31)14-6-8-15(9-7-14)23(2,3)4/h6-12H,1-5H3,(H,25,26,28,31)
InChIKeyJMPGCQNVWXEEDT-UHFFFAOYSA-N
XLogP5.31
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 22424662
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941442
N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 22424605) is 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1Cl.
What is the InChIKey of 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is JMPGCQNVWXEEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-13-19(27-29-30(13)16-10-11-18(32-5)17(24)12-16)20-25-22(33-28-20)26-21(31)14-6-8-15(9-7-14)23(2,3)4/h6-12H,1-5H3,(H,25,26,28,31).
What are the key properties of 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 483.00 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 22424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).