N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C18H19ClN4O2S — CID 121239997

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)NCc1nc(-c2ccccc2Cl)no1)n1cccc1
InChIInChI=1S/C18H19ClN4O2S/c1-26-11-8-15(23-9-4-5-10-23)18(24)20-12-16-21-17(22-25-16)13-6-2-3-7-14(13)19/h2-7,9-10,15H,8,11-12H2,1H3,(H,20,24)
InChIKeyJTZNOKAUNLOWMY-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.80
Rot. Bonds8

About N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 121239997) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID121239997
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)NCc1nc(-c2ccccc2Cl)no1)n1cccc1
InChIInChI=1S/C18H19ClN4O2S/c1-26-11-8-15(23-9-4-5-10-23)18(24)20-12-16-21-17(22-25-16)13-6-2-3-7-14(13)19/h2-7,9-10,15H,8,11-12H2,1H3,(H,20,24)
InChIKeyJTZNOKAUNLOWMY-UHFFFAOYSA-N
XLogP3.80
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide with MolForge

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Related Compounds

(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
(2R)-2-(2-chlorophenoxy)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267412
3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875133
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132661146
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240297
(2R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 122169858
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 97267545
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)butanamide
CID 50874934
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 28730312
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 43465937

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 121239997) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)NCc1nc(-c2ccccc2Cl)no1)n1cccc1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is JTZNOKAUNLOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-26-11-8-15(23-9-4-5-10-23)18(24)20-12-16-21-17(22-25-16)13-6-2-3-7-14(13)19/h2-7,9-10,15H,8,11-12H2,1H3,(H,20,24).
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 390.90 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121239997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).