2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide

C17H19ClN6O2S — CID 97241337

IUPAC2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)N[C@@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)c1
InChIInChI=1S/C17H19ClN6O2S/c1-9(2)6-13(17-22-15(24-26-17)14-19-8-20-23-14)21-16(25)11-7-10(27-3)4-5-12(11)18/h4-5,7-9,13H,6H2,1-3H3,(H,21,25)(H,19,20,23)/t13-/m0/s1
InChIKeyVDDILFMSTIUJMB-ZDUSSCGKSA-N
MW406.90 g/mol
LogP3.75
Rot. Bonds7

About 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide

2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide (PubChem CID 97241337) has the molecular formula C17H19ClN6O2S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
PubChem CID97241337
Molecular FormulaC17H19ClN6O2S
Molecular Weight406.90 g/mol
Exact Mass406.10
IUPAC Name2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)N[C@@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)c1
InChIInChI=1S/C17H19ClN6O2S/c1-9(2)6-13(17-22-15(24-26-17)14-19-8-20-23-14)21-16(25)11-7-10(27-3)4-5-12(11)18/h4-5,7-9,13H,6H2,1-3H3,(H,21,25)(H,19,20,23)/t13-/m0/s1
InChIKeyVDDILFMSTIUJMB-ZDUSSCGKSA-N
XLogP3.75
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 97080737
1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75444060
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
CID 75388189
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
CID 97072599
(2S,4S)-2-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]piperidine-4-carboxamide
CID 120639973
1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75453171
1-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-(pyridin-3-ylmethyl)urea
CID 97257475
2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
CID 47078876
cis-(1S,2R)-2-(5-methylthiophen-2-yl)-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]cyclopropane-1-carboxamide
CID 124840873
butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
CID 97349345

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide (CID 97241337) is 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide is CSc1ccc(Cl)c(C(=O)N[C@@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)c1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
The InChIKey is VDDILFMSTIUJMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN6O2S/c1-9(2)6-13(17-22-15(24-26-17)14-19-8-20-23-14)21-16(25)11-7-10(27-3)4-5-12(11)18/h4-5,7-9,13H,6H2,1-3H3,(H,21,25)(H,19,20,23)/t13-/m0/s1.
What are the key properties of 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide has a molecular weight of 406.90 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide is sourced from PubChem (CID 97241337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).