propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C22H36N4O6S — CID 46884859

IUPACpropan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCOCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIInChI=1S/C22H36N4O6S/c1-18(2)32-22(27)25-8-6-19(7-9-25)17-31-20-4-5-21(23-16-20)24-10-12-26(13-11-24)33(28,29)15-14-30-3/h4-5,16,18-19H,6-15,17H2,1-3H3
InChIKeyUKWZXIPCKWWPPT-UHFFFAOYSA-N
MW484.62 g/mol
LogP1.82
Rot. Bonds9

About propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 46884859) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID46884859
Molecular FormulaC22H36N4O6S
Molecular Weight484.62 g/mol
Exact Mass484.24
IUPAC Namepropan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCOCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIInChI=1S/C22H36N4O6S/c1-18(2)32-22(27)25-8-6-19(7-9-25)17-31-20-4-5-21(23-16-20)24-10-12-26(13-11-24)33(28,29)15-14-30-3/h4-5,16,18-19H,6-15,17H2,1-3H3
InChIKeyUKWZXIPCKWWPPT-UHFFFAOYSA-N
XLogP1.82
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 46884859) is propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is COCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is UKWZXIPCKWWPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-18(2)32-22(27)25-8-6-19(7-9-25)17-31-20-4-5-21(23-16-20)24-10-12-26(13-11-24)33(28,29)15-14-30-3/h4-5,16,18-19H,6-15,17H2,1-3H3.
What are the key properties of propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46884859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).