(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide

C16H21N3O2S — CID 94799815

IUPAC(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
SMILESCc1cccc(-c2nnc(S[C@H](C(=O)N(C)C)C(C)C)o2)c1
InChIInChI=1S/C16H21N3O2S/c1-10(2)13(15(20)19(4)5)22-16-18-17-14(21-16)12-8-6-7-11(3)9-12/h6-10,13H,1-5H3/t13-/m0/s1
InChIKeyDERAAYNXYSPVKZ-ZDUSSCGKSA-N
MW319.43 g/mol
LogP3.25
Rot. Bonds5

About (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide

(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide (PubChem CID 94799815) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
PubChem CID94799815
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
SMILESCc1cccc(-c2nnc(S[C@H](C(=O)N(C)C)C(C)C)o2)c1
InChIInChI=1S/C16H21N3O2S/c1-10(2)13(15(20)19(4)5)22-16-18-17-14(21-16)12-8-6-7-11(3)9-12/h6-10,13H,1-5H3/t13-/m0/s1
InChIKeyDERAAYNXYSPVKZ-ZDUSSCGKSA-N
XLogP3.25
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7417426
(2S)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 52508655
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889574
(2R)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8889608
(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7826452
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
(2S)-N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889599
2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7682815
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 47080276
(2R)-N-cycloheptyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889642
(2S)-N-(4-ethylphenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7417155
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide (CID 94799815) is (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide is Cc1cccc(-c2nnc(S[C@H](C(=O)N(C)C)C(C)C)o2)c1.
What is the InChIKey of (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
The InChIKey is DERAAYNXYSPVKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10(2)13(15(20)19(4)5)22-16-18-17-14(21-16)12-8-6-7-11(3)9-12/h6-10,13H,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide?
(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide has a molecular weight of 319.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 94799815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).