N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C14H15BrN4OS2 — CID 60563882

IUPACN-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCCC2)s1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN4OS2/c15-10-3-5-11(6-4-10)16-12(20)9-21-14-18-17-13(22-14)19-7-1-2-8-19/h3-6H,1-2,7-9H2,(H,16,20)
InChIKeyCMCLIKNDTJCOBW-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.63
Rot. Bonds5

About N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 60563882) has the molecular formula C14H15BrN4OS2 and a molecular weight of 399.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID60563882
Molecular FormulaC14H15BrN4OS2
Molecular Weight399.34 g/mol
Exact Mass397.99
IUPAC NameN-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCCC2)s1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN4OS2/c15-10-3-5-11(6-4-10)16-12(20)9-21-14-18-17-13(22-14)19-7-1-2-8-19/h3-6H,1-2,7-9H2,(H,16,20)
InChIKeyCMCLIKNDTJCOBW-UHFFFAOYSA-N
XLogP3.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 60563913
N-methyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47365036
N-(4-chlorophenyl)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30863368
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
2-[[5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 30865086
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47944695
2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7894523
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
N-(4-chlorophenyl)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 20788211
N-(2-methyl-4-oxopentan-3-yl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 86827419
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 2400798
N-[(1S,2R)-2-methylcyclohexyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 94458841

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 60563882) is N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(N2CCCC2)s1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is CMCLIKNDTJCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS2/c15-10-3-5-11(6-4-10)16-12(20)9-21-14-18-17-13(22-14)19-7-1-2-8-19/h3-6H,1-2,7-9H2,(H,16,20).
What are the key properties of N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 399.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 60563882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).