[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate

C23H28ClN5O5S — CID 69112486

IUPAC[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ncc(C(=O)N(C(C)C)C2CCNCC2)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C23H28ClN5O5S/c1-4-32-23(31)33-22-26-12-17(21(30)29(14(2)3)16-7-9-25-10-8-16)28(22)13-15-11-18(34-27-15)19-5-6-20(24)35-19/h5-6,11-12,14,16,25H,4,7-10,13H2,1-3H3
InChIKeyKAMBUZUTQOTBPY-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.44
Rot. Bonds8

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate (PubChem CID 69112486) has the molecular formula C23H28ClN5O5S and a molecular weight of 522.03 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate
PubChem CID69112486
Molecular FormulaC23H28ClN5O5S
Molecular Weight522.03 g/mol
Exact Mass521.15
IUPAC Name[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ncc(C(=O)N(C(C)C)C2CCNCC2)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C23H28ClN5O5S/c1-4-32-23(31)33-22-26-12-17(21(30)29(14(2)3)16-7-9-25-10-8-16)28(22)13-15-11-18(34-27-15)19-5-6-20(24)35-19/h5-6,11-12,14,16,25H,4,7-10,13H2,1-3H3
InChIKeyKAMBUZUTQOTBPY-UHFFFAOYSA-N
XLogP4.44
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate?
The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate (CID 69112486) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate.
What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate?
The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate is CCOC(=O)Oc1ncc(C(=O)N(C(C)C)C2CCNCC2)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate?
The InChIKey is KAMBUZUTQOTBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-4-32-23(31)33-22-26-12-17(21(30)29(14(2)3)16-7-9-25-10-8-16)28(22)13-15-11-18(34-27-15)19-5-6-20(24)35-19/h5-6,11-12,14,16,25H,4,7-10,13H2,1-3H3.
What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate?
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate has a molecular weight of 522.03 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate is sourced from PubChem (CID 69112486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).