methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate

C24H42N2O6S2 — CID 173136699

IUPACmethane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate
SMILESC.C.COC(=O)c1csc(S(=O)(=O)N2CCCCC2CNC(=O)C2CCCCCCC2)c1OC
InChIInChI=1S/C22H34N2O6S2.2CH4/c1-29-19-18(21(26)30-2)15-31-22(19)32(27,28)24-13-9-8-12-17(24)14-23-20(25)16-10-6-4-3-5-7-11-16;;/h15-17H,3-14H2,1-2H3,(H,23,25);2*1H4
InChIKeyREHZBJROLQNRSQ-UHFFFAOYSA-N
MW518.74 g/mol
LogP4.84
Rot. Bonds7

About methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate

methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate (PubChem CID 173136699) has the molecular formula C24H42N2O6S2 and a molecular weight of 518.74 g/mol. Its IUPAC name is methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate
PubChem CID173136699
Molecular FormulaC24H42N2O6S2
Molecular Weight518.74 g/mol
Exact Mass518.25
IUPAC Namemethane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate
SMILESC.C.COC(=O)c1csc(S(=O)(=O)N2CCCCC2CNC(=O)C2CCCCCCC2)c1OC
InChIInChI=1S/C22H34N2O6S2.2CH4/c1-29-19-18(21(26)30-2)15-31-22(19)32(27,28)24-13-9-8-12-17(24)14-23-20(25)16-10-6-4-3-5-7-11-16;;/h15-17H,3-14H2,1-2H3,(H,23,25);2*1H4
InChIKeyREHZBJROLQNRSQ-UHFFFAOYSA-N
XLogP4.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate?
The IUPAC name of methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate (CID 173136699) is methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate.
What is the SMILES notation for methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate?
The canonical SMILES for methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate is C.C.COC(=O)c1csc(S(=O)(=O)N2CCCCC2CNC(=O)C2CCCCCCC2)c1OC.
What is the InChIKey of methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate?
The InChIKey is REHZBJROLQNRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6S2.2CH4/c1-29-19-18(21(26)30-2)15-31-22(19)32(27,28)24-13-9-8-12-17(24)14-23-20(25)16-10-6-4-3-5-7-11-16;;/h15-17H,3-14H2,1-2H3,(H,23,25);2*1H4.
What are the key properties of methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate?
methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate has a molecular weight of 518.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-[2-[(cyclooctanecarbonylamino)methyl]piperidin-1-yl]sulfonyl-4-methoxythiophene-3-carboxylate is sourced from PubChem (CID 173136699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).