(1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

C23H30N4O5S — CID 174587281

IUPAC(1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
SMILES[H]/N=C(\C[C@H](C)c1nc(C2CCN(C(=O)OC3(C)CC3)CC2)no1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N4O5S/c1-15(14-19(24)16-4-6-18(7-5-16)33(3,29)30)21-25-20(26-32-21)17-8-12-27(13-9-17)22(28)31-23(2)10-11-23/h4-7,15,17,24H,8-14H2,1-3H3/b24-19+/t15-/m0/s1
InChIKeyRMIVZZLNOGIRLN-CDTGLVORSA-N
MW474.58 g/mol
LogP3.90
Rot. Bonds7

About (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 174587281) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
PubChem CID174587281
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name(1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
SMILES[H]/N=C(\C[C@H](C)c1nc(C2CCN(C(=O)OC3(C)CC3)CC2)no1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N4O5S/c1-15(14-19(24)16-4-6-18(7-5-16)33(3,29)30)21-25-20(26-32-21)17-8-12-27(13-9-17)22(28)31-23(2)10-11-23/h4-7,15,17,24H,8-14H2,1-3H3/b24-19+/t15-/m0/s1
InChIKeyRMIVZZLNOGIRLN-CDTGLVORSA-N
XLogP3.90
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (CID 174587281) is (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is [H]/N=C(\C[C@H](C)c1nc(C2CCN(C(=O)OC3(C)CC3)CC2)no1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The InChIKey is RMIVZZLNOGIRLN-CDTGLVORSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-15(14-19(24)16-4-6-18(7-5-16)33(3,29)30)21-25-20(26-32-21)17-8-12-27(13-9-17)22(28)31-23(2)10-11-23/h4-7,15,17,24H,8-14H2,1-3H3/b24-19+/t15-/m0/s1.
What are the key properties of (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-[(2S)-4-imino-4-(4-methylsulfonylphenyl)butan-2-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174587281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).