N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C17H17BrN4O2S2 — CID 24652908

IUPACN-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCc1nc(C)c(-c2nnc(SCC(=O)N(C)Cc3ccc(Br)cc3)o2)s1
InChIInChI=1S/C17H17BrN4O2S2/c1-10-15(26-11(2)19-10)16-20-21-17(24-16)25-9-14(23)22(3)8-12-4-6-13(18)7-5-12/h4-7H,8-9H2,1-3H3
InChIKeyRYCIXDIMFXHYBM-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.32
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 24652908) has the molecular formula C17H17BrN4O2S2 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID24652908
Molecular FormulaC17H17BrN4O2S2
Molecular Weight453.39 g/mol
Exact Mass452.00
IUPAC NameN-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCc1nc(C)c(-c2nnc(SCC(=O)N(C)Cc3ccc(Br)cc3)o2)s1
InChIInChI=1S/C17H17BrN4O2S2/c1-10-15(26-11(2)19-10)16-20-21-17(24-16)25-9-14(23)22(3)8-12-4-6-13(18)7-5-12/h4-7H,8-9H2,1-3H3
InChIKeyRYCIXDIMFXHYBM-UHFFFAOYSA-N
XLogP4.32
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 34358258
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-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 46543156
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652967
N-cyclopropyl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867244
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55547186
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9345806
N-[(4-chlorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683188
N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 8663313
1-(azocan-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43047079
N-[(4-bromophenyl)methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 47096995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 24652908) is N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is Cc1nc(C)c(-c2nnc(SCC(=O)N(C)Cc3ccc(Br)cc3)o2)s1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is RYCIXDIMFXHYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S2/c1-10-15(26-11(2)19-10)16-20-21-17(24-16)25-9-14(23)22(3)8-12-4-6-13(18)7-5-12/h4-7H,8-9H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 453.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 24652908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).