tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate

C33H46N2O6S2 — CID 20613940

IUPACtert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(N3CCC(C(=O)c4ccc(C=C(C)C)s4)CC3)cc2)CC1
InChIInChI=1S/C33H46N2O6S2/c1-24(2)23-27-9-12-29(42-27)30(36)25-13-17-35(18-14-25)26-7-10-28(11-8-26)43(38,39)33(31(37)41-32(3,4)5)15-19-34(20-16-33)21-22-40-6/h7-12,23,25H,13-22H2,1-6H3
InChIKeyRLKVZPHLUQVUIJ-UHFFFAOYSA-N
MW630.87 g/mol
LogP5.87
Rot. Bonds10

About tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 20613940) has the molecular formula C33H46N2O6S2 and a molecular weight of 630.87 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID20613940
Molecular FormulaC33H46N2O6S2
Molecular Weight630.87 g/mol
Exact Mass630.28
IUPAC Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(N3CCC(C(=O)c4ccc(C=C(C)C)s4)CC3)cc2)CC1
InChIInChI=1S/C33H46N2O6S2/c1-24(2)23-27-9-12-29(42-27)30(36)25-13-17-35(18-14-25)26-7-10-28(11-8-26)43(38,39)33(31(37)41-32(3,4)5)15-19-34(20-16-33)21-22-40-6/h7-12,23,25H,13-22H2,1-6H3
InChIKeyRLKVZPHLUQVUIJ-UHFFFAOYSA-N
XLogP5.87
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 20613940) is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate is COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(N3CCC(C(=O)c4ccc(C=C(C)C)s4)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is RLKVZPHLUQVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6S2/c1-24(2)23-27-9-12-29(42-27)30(36)25-13-17-35(18-14-25)26-7-10-28(11-8-26)43(38,39)33(31(37)41-32(3,4)5)15-19-34(20-16-33)21-22-40-6/h7-12,23,25H,13-22H2,1-6H3.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 630.87 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-[5-(2-methylprop-1-enyl)thiophene-2-carbonyl]piperidin-1-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 20613940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).