3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

C14H21N5O3S — CID 87052089

IUPAC3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC1c1nc(C(C)C)n[nH]1
InChIInChI=1S/C14H21N5O3S/c1-8(2)13-15-14(17-16-13)11-6-5-7-19(11)23(20,21)12-9(3)18-22-10(12)4/h8,11H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyBIIFVWGVRGKXBK-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.06
Rot. Bonds4

About 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 87052089) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID87052089
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC1c1nc(C(C)C)n[nH]1
InChIInChI=1S/C14H21N5O3S/c1-8(2)13-15-14(17-16-13)11-6-5-7-19(11)23(20,21)12-9(3)18-22-10(12)4/h8,11H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyBIIFVWGVRGKXBK-UHFFFAOYSA-N
XLogP2.06
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 95824645
3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
CID 91653844
3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94159158
3,5-dimethyl-4-[[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 129487442
5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 56728123
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94638176
4-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 92894200
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]methanamine;hydrochloride
CID 119969248
3,5-dimethyl-4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 46366323
3,5-dimethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)sulfonyl-1,2-oxazole
CID 24525746
4-[(2R)-2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 92870330

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (CID 87052089) is 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCC1c1nc(C(C)C)n[nH]1.
What is the InChIKey of 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is BIIFVWGVRGKXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-8(2)13-15-14(17-16-13)11-6-5-7-19(11)23(20,21)12-9(3)18-22-10(12)4/h8,11H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 339.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 87052089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).