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

C22H21BrN4O2S — CID 5224848

IUPACN-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
SMILESO=C(CCN(Cc1ccccc1)C(=O)C1CC1)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C22H21BrN4O2S/c23-18-8-4-7-17(13-18)20-25-26-22(30-20)24-19(28)11-12-27(21(29)16-9-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,24,26,28)
InChIKeyBEBNBNPHSOWFOX-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.74
Rot. Bonds8

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

N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide (PubChem CID 5224848) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
PubChem CID5224848
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC NameN-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
SMILESO=C(CCN(Cc1ccccc1)C(=O)C1CC1)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C22H21BrN4O2S/c23-18-8-4-7-17(13-18)20-25-26-22(30-20)24-19(28)11-12-27(21(29)16-9-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,24,26,28)
InChIKeyBEBNBNPHSOWFOX-UHFFFAOYSA-N
XLogP4.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)cyclopentanecarboxamide
CID 42737314
N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide
CID 42736949
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
CID 42737291
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-cyclopentyl-N-propylpropanamide
CID 42736617
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 3959448
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-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42736919
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
CID 42737129
N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclobutanecarboxamide
CID 4234813

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide (CID 5224848) is N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide is O=C(CCN(Cc1ccccc1)C(=O)C1CC1)Nc1nnc(-c2cccc(Br)c2)s1.
What is the InChIKey of N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide?
The InChIKey is BEBNBNPHSOWFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c23-18-8-4-7-17(13-18)20-25-26-22(30-20)24-19(28)11-12-27(21(29)16-9-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,24,26,28).
What are the key properties of N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide?
N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide has a molecular weight of 485.41 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide is sourced from PubChem (CID 5224848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).