N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide

C21H21BrN4O3S — CID 42737291

IUPACN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)c1ccccc1
InChIInChI=1S/C21H21BrN4O3S/c1-29-13-12-26(20(28)15-6-3-2-4-7-15)11-10-18(27)23-21-25-24-19(30-21)16-8-5-9-17(22)14-16/h2-9,14H,10-13H2,1H3,(H,23,25,27)
InChIKeyVOCSFZSWBSRXFW-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.09
Rot. Bonds9

About N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42737291) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
PubChem CID42737291
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)c1ccccc1
InChIInChI=1S/C21H21BrN4O3S/c1-29-13-12-26(20(28)15-6-3-2-4-7-15)11-10-18(27)23-21-25-24-19(30-21)16-8-5-9-17(22)14-16/h2-9,14H,10-13H2,1H3,(H,23,25,27)
InChIKeyVOCSFZSWBSRXFW-UHFFFAOYSA-N
XLogP4.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
CID 42737325
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 42737312
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42737314
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 4562987
N-(2-methoxyethyl)-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]furan-2-carboxamide
CID 42737097
N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
CID 5224848
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
CID 42736418
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide
CID 42737034
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide
CID 42736617
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide (CID 42737291) is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide is COCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)c1ccccc1.
What is the InChIKey of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is VOCSFZSWBSRXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c1-29-13-12-26(20(28)15-6-3-2-4-7-15)11-10-18(27)23-21-25-24-19(30-21)16-8-5-9-17(22)14-16/h2-9,14H,10-13H2,1H3,(H,23,25,27).
What are the key properties of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide?
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 489.40 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42737291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).