N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C16H13BrClN3O2S2 — CID 39736873

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H13BrClN3O2S2/c1-21(8-12-6-7-13(17)25-12)14(22)9-24-16-20-19-15(23-16)10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3
InChIKeyGATKVRABKOKLFL-UHFFFAOYSA-N
MW458.79 g/mol
LogP4.96
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 39736873) has the molecular formula C16H13BrClN3O2S2 and a molecular weight of 458.79 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID39736873
Molecular FormulaC16H13BrClN3O2S2
Molecular Weight458.79 g/mol
Exact Mass456.93
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C16H13BrClN3O2S2/c1-21(8-12-6-7-13(17)25-12)14(22)9-24-16-20-19-15(23-16)10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3
InChIKeyGATKVRABKOKLFL-UHFFFAOYSA-N
XLogP4.96
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.79
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methylacetamide
CID 112804733
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27967544
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55547104
N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 78863654
N-[(4-chlorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683188
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56531477
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dichlorophenyl)methyl]-N-ethylacetamide
CID 52705708
N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55594959
2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid
CID 67715416
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-cyclopropylacetamide
CID 55587522
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 39718287
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 8644307

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 39736873) is N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is CN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is GATKVRABKOKLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2S2/c1-21(8-12-6-7-13(17)25-12)14(22)9-24-16-20-19-15(23-16)10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 458.79 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 39736873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).