3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole

C14H21N3O3S2 — CID 87024592

IUPAC3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(C(C)S(=O)(=O)Cc2csc(CC)n2)n1
InChIInChI=1S/C14H21N3O3S2/c1-4-6-7-12-16-14(20-17-12)10(3)22(18,19)9-11-8-21-13(5-2)15-11/h8,10H,4-7,9H2,1-3H3
InChIKeyXCSMFOKCYXIPGV-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.11
Rot. Bonds8

About 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole

3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole (PubChem CID 87024592) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
PubChem CID87024592
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(C(C)S(=O)(=O)Cc2csc(CC)n2)n1
InChIInChI=1S/C14H21N3O3S2/c1-4-6-7-12-16-14(20-17-12)10(3)22(18,19)9-11-8-21-13(5-2)15-11/h8,10H,4-7,9H2,1-3H3
InChIKeyXCSMFOKCYXIPGV-UHFFFAOYSA-N
XLogP3.11
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 95047743
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile
CID 87023165
5-[1-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 47207893
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
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2-ethyl-4-pentyl-1,3-thiazole
CID 130290438
5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 94092484
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide
CID 86989604
3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 78876855
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]-N-cyclohexyl-N-ethylacetamide
CID 86989654
(3-butyl-1,2,4-oxadiazol-5-yl)-thiophen-2-ylmethanamine
CID 115285006

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole (CID 87024592) is 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole is CCCCc1noc(C(C)S(=O)(=O)Cc2csc(CC)n2)n1.
What is the InChIKey of 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is XCSMFOKCYXIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-4-6-7-12-16-14(20-17-12)10(3)22(18,19)9-11-8-21-13(5-2)15-11/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 343.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87024592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).