N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide

C28H32N4O2S — CID 86342233

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C28H32N4O2S/c33-28(25-19-21-5-1-3-7-24(21)34-25)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-26(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33)
InChIKeyACIMQSDLIYUKRE-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.54
Rot. Bonds6

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 86342233) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID86342233
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C28H32N4O2S/c33-28(25-19-21-5-1-3-7-24(21)34-25)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-26(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33)
InChIKeyACIMQSDLIYUKRE-UHFFFAOYSA-N
XLogP5.54
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 86342233) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is ACIMQSDLIYUKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c33-28(25-19-21-5-1-3-7-24(21)34-25)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-26(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86342233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).