2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide

C21H24ClN3O3S — CID 70895134

IUPAC2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccccc1Cl)c1nnc(C2=CC(C)C(OC)C(C)=C2)s1
InChIInChI=1S/C21H24ClN3O3S/c1-13-11-15(12-14(2)18(13)28-4)19-23-24-21(29-19)25(9-10-27-3)20(26)16-7-5-6-8-17(16)22/h5-8,11-13,18H,9-10H2,1-4H3
InChIKeyRAYJBYAAMPVZRJ-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.48
Rot. Bonds7

About 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 70895134) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide
PubChem CID70895134
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccccc1Cl)c1nnc(C2=CC(C)C(OC)C(C)=C2)s1
InChIInChI=1S/C21H24ClN3O3S/c1-13-11-15(12-14(2)18(13)28-4)19-23-24-21(29-19)25(9-10-27-3)20(26)16-7-5-6-8-17(16)22/h5-8,11-13,18H,9-10H2,1-4H3
InChIKeyRAYJBYAAMPVZRJ-UHFFFAOYSA-N
XLogP4.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxy-N-(2-methoxyethyl)benzamide
CID 3212617
N-(2-methoxyethyl)-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230573
2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 137167272
N-(2-methoxyethyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3212712
2-chloro-N-(2-methoxyethyl)-N-pentan-3-ylbenzamide
CID 86982098
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
N-(2-methoxyethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 3230914
N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)-3-methylbenzamide
CID 3230667
2-methoxy-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1444764
N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 174634834
N-(2-methoxyethyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3230912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide (CID 70895134) is 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide is COCCN(C(=O)c1ccccc1Cl)c1nnc(C2=CC(C)C(OC)C(C)=C2)s1.
What is the InChIKey of 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is RAYJBYAAMPVZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-13-11-15(12-14(2)18(13)28-4)19-23-24-21(29-19)25(9-10-27-3)20(26)16-7-5-6-8-17(16)22/h5-8,11-13,18H,9-10H2,1-4H3.
What are the key properties of 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide?
2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 433.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 70895134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).