5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole

C13H19N5O3S — CID 97344865

IUPAC5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCCCN2S(=O)(=O)c2cnn(C)c2)no1
InChIInChI=1S/C13H19N5O3S/c1-10-15-13(16-21-10)12-6-4-3-5-7-18(12)22(19,20)11-8-14-17(2)9-11/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1
InChIKeyQCANMSWIHADLAP-LBPRGKRZSA-N
MW325.39 g/mol
LogP1.42
Rot. Bonds3

About 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole

5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole (PubChem CID 97344865) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole
PubChem CID97344865
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCCCN2S(=O)(=O)c2cnn(C)c2)no1
InChIInChI=1S/C13H19N5O3S/c1-10-15-13(16-21-10)12-6-4-3-5-7-18(12)22(19,20)11-8-14-17(2)9-11/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1
InChIKeyQCANMSWIHADLAP-LBPRGKRZSA-N
XLogP1.42
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(1-Ethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-5-(2-methoxyethoxymethyl)-1,2,4-oxadiazole
CID 124043938
1-methyl-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazole-4-sulfonamide
CID 100612603
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-propyl-1H-pyrazole-4-sulfonamide
CID 122568640
1-(1-ethyl-1H-pyrazole-4-sulfonyl)-4-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
CID 124041813
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-N-methyl-1H-pyrazole-4-sulfonamide
CID 129609331
N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-propyl-1H-pyrazole-4-sulfonamide
CID 131939586
3-[(2S)-6-(1-ethylpyrazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-methyl-1,2,4-oxadiazole
CID 164635181
1-ethyl-N-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazole-4-sulfonamide
CID 164639557
1-ethyl-N-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-sulfonamide
CID 126823254
1-ethyl-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]pyrazole-4-sulfonamide
CID 126829859
1-ethyl-N-[(1S)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]pyrazole-4-sulfonamide
CID 129538963
1-ethyl-N-[(1R)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]pyrazole-4-sulfonamide
CID 129538964

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole (CID 97344865) is 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole is Cc1nc([C@@H]2CCCCCN2S(=O)(=O)c2cnn(C)c2)no1.
What is the InChIKey of 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole?
The InChIKey is QCANMSWIHADLAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-10-15-13(16-21-10)12-6-4-3-5-7-18(12)22(19,20)11-8-14-17(2)9-11/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole?
5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole has a molecular weight of 325.39 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylazepan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97344865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).