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

C29H36N4O2S — CID 123223051

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
SMILESO=C(CC1COc2ccccc21)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C29H36N4O2S/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/h1-8,21-23H,9-20H2,(H,30,34)
InChIKeyITYGGQWKRIQLNW-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.05
Rot. Bonds7

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

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide (PubChem CID 123223051) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
PubChem CID123223051
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
SMILESO=C(CC1COc2ccccc21)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C29H36N4O2S/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/h1-8,21-23H,9-20H2,(H,30,34)
InChIKeyITYGGQWKRIQLNW-UHFFFAOYSA-N
XLogP5.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.05
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]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide (CID 123223051) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide is O=C(CC1COc2ccccc21)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide?
The InChIKey is ITYGGQWKRIQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/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/h1-8,21-23H,9-20H2,(H,30,34).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide has a molecular weight of 504.70 g/mol, XLogP of 5.05, 7 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]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 123223051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).