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

C29H34N4O2S — CID 118935073

IUPAC2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESO=C(Cc1coc2ccccc12)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C29H34N4O2S/c34-28(19-22-20-35-26-7-3-1-5-24(22)26)30-23-11-9-21(10-12-23)13-14-32-15-17-33(18-16-32)29-25-6-2-4-8-27(25)36-31-29/h1-8,20-21,23H,9-19H2,(H,30,34)
InChIKeyYRFHSWLWNMFJNN-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.47
Rot. Bonds7

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

2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 118935073) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID118935073
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESO=C(Cc1coc2ccccc12)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C29H34N4O2S/c34-28(19-22-20-35-26-7-3-1-5-24(22)26)30-23-11-9-21(10-12-23)13-14-32-15-17-33(18-16-32)29-25-6-2-4-8-27(25)36-31-29/h1-8,20-21,23H,9-19H2,(H,30,34)
InChIKeyYRFHSWLWNMFJNN-UHFFFAOYSA-N
XLogP5.47
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 118935073) is 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is O=C(Cc1coc2ccccc12)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is YRFHSWLWNMFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c34-28(19-22-20-35-26-7-3-1-5-24(22)26)30-23-11-9-21(10-12-23)13-14-32-15-17-33(18-16-32)29-25-6-2-4-8-27(25)36-31-29/h1-8,20-21,23H,9-19H2,(H,30,34).
What are the key properties of 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 502.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 118935073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).