[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C25H34N2O5S2 — CID 25383539

IUPAC[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc([C@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C(C)C)cc1
InChIInChI=1S/C25H34N2O5S2/c1-17(2)19-7-9-20(10-8-19)24(18(3)4)26-22(28)16-32-25(29)21-11-13-27(14-12-21)34(30,31)23-6-5-15-33-23/h5-10,15,17-18,21,24H,11-14,16H2,1-4H3,(H,26,28)/t24-/m1/s1
InChIKeyHHNHJYVPMUFEJL-XMMPIXPASA-N
MW506.69 g/mol
LogP4.33
Rot. Bonds9

About [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 25383539) has the molecular formula C25H34N2O5S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID25383539
Molecular FormulaC25H34N2O5S2
Molecular Weight506.69 g/mol
Exact Mass506.19
IUPAC Name[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc([C@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C(C)C)cc1
InChIInChI=1S/C25H34N2O5S2/c1-17(2)19-7-9-20(10-8-19)24(18(3)4)26-22(28)16-32-25(29)21-11-13-27(14-12-21)34(30,31)23-6-5-15-33-23/h5-10,15,17-18,21,24H,11-14,16H2,1-4H3,(H,26,28)/t24-/m1/s1
InChIKeyHHNHJYVPMUFEJL-XMMPIXPASA-N
XLogP4.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
[2-(2-methylpropylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843761
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46693048
[2-(2-methoxyethylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854085
N-(2-methyl-1-thiophen-2-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17462186
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435758
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2403600
[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 3341794
N-[(2S)-3-methylbutan-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27511485
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26468180

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 25383539) is [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is CC(C)c1ccc([C@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C(C)C)cc1.
What is the InChIKey of [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is HHNHJYVPMUFEJL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H34N2O5S2/c1-17(2)19-7-9-20(10-8-19)24(18(3)4)26-22(28)16-32-25(29)21-11-13-27(14-12-21)34(30,31)23-6-5-15-33-23/h5-10,15,17-18,21,24H,11-14,16H2,1-4H3,(H,26,28)/t24-/m1/s1.
What are the key properties of [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 506.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25383539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).