tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate

C23H31N3O6S2 — CID 70003254

IUPACtert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C3CCNCC3)s2)c1
InChIInChI=1S/C23H31N3O6S2/c1-23(2,3)32-22(28)26(17-10-12-24-13-11-17)34(29,30)20-9-8-19(33-20)15-25-21(27)16-6-5-7-18(14-16)31-4/h5-9,14,17,24H,10-13,15H2,1-4H3,(H,25,27)
InChIKeyRDYAUAUETHQSQD-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.36
Rot. Bonds7

About tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate

tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate (PubChem CID 70003254) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate
PubChem CID70003254
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Nametert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C3CCNCC3)s2)c1
InChIInChI=1S/C23H31N3O6S2/c1-23(2,3)32-22(28)26(17-10-12-24-13-11-17)34(29,30)20-9-8-19(33-20)15-25-21(27)16-6-5-7-18(14-16)31-4/h5-9,14,17,24H,10-13,15H2,1-4H3,(H,25,27)
InChIKeyRDYAUAUETHQSQD-UHFFFAOYSA-N
XLogP3.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate (CID 70003254) is tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C3CCNCC3)s2)c1.
What is the InChIKey of tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate?
The InChIKey is RDYAUAUETHQSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-23(2,3)32-22(28)26(17-10-12-24-13-11-17)34(29,30)20-9-8-19(33-20)15-25-21(27)16-6-5-7-18(14-16)31-4/h5-9,14,17,24H,10-13,15H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate?
tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate has a molecular weight of 509.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(3-methoxybenzoyl)amino]methyl]thiophen-2-yl]sulfonyl-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 70003254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).