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

C21H19BrN4O2S — CID 3959448

IUPACN-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1)C1CC1
InChIInChI=1S/C21H19BrN4O2S/c22-16-8-4-7-15(12-16)20-25-26-21(29-20)24-19(28)17(23-18(27)14-9-10-14)11-13-5-2-1-3-6-13/h1-8,12,14,17H,9-11H2,(H,23,27)(H,24,26,28)
InChIKeyIHLDXVYKJRSSBX-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.04
Rot. Bonds7

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

N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide (PubChem CID 3959448) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
PubChem CID3959448
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC NameN-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1)C1CC1
InChIInChI=1S/C21H19BrN4O2S/c22-16-8-4-7-15(12-16)20-25-26-21(29-20)24-19(28)17(23-18(27)14-9-10-14)11-13-5-2-1-3-6-13/h1-8,12,14,17H,9-11H2,(H,23,27)(H,24,26,28)
InChIKeyIHLDXVYKJRSSBX-UHFFFAOYSA-N
XLogP4.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 5187647
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclobutanecarboxamide
CID 42757727
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 3554189
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 42758234
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98346972
N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
CID 5224848
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]cyclopropanecarboxamide
CID 7412359
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
CID 98166009

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide (CID 3959448) is N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide is O=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1)C1CC1.
What is the InChIKey of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide?
The InChIKey is IHLDXVYKJRSSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c22-16-8-4-7-15(12-16)20-25-26-21(29-20)24-19(28)17(23-18(27)14-9-10-14)11-13-5-2-1-3-6-13/h1-8,12,14,17H,9-11H2,(H,23,27)(H,24,26,28).
What are the key properties of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide?
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide has a molecular weight of 471.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3959448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).