2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C27H36N4OS2 — CID 22272791

IUPAC2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C27H36N4OS2/c1-19(2)21-8-7-9-22(20(3)4)26(21)29-25(32)18-31-14-12-30(13-15-31)16-17-33-27-28-23-10-5-6-11-24(23)34-27/h5-11,19-20H,12-18H2,1-4H3,(H,29,32)
InChIKeyMUNZZVQVCLIKIP-UHFFFAOYSA-N
MW496.75 g/mol
LogP5.89
Rot. Bonds9

About 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 22272791) has the molecular formula C27H36N4OS2 and a molecular weight of 496.75 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID22272791
Molecular FormulaC27H36N4OS2
Molecular Weight496.75 g/mol
Exact Mass496.23
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C27H36N4OS2/c1-19(2)21-8-7-9-22(20(3)4)26(21)29-25(32)18-31-14-12-30(13-15-31)16-17-33-27-28-23-10-5-6-11-24(23)34-27/h5-11,19-20H,12-18H2,1-4H3,(H,29,32)
InChIKeyMUNZZVQVCLIKIP-UHFFFAOYSA-N
XLogP5.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 22272791) is 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is MUNZZVQVCLIKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS2/c1-19(2)21-8-7-9-22(20(3)4)26(21)29-25(32)18-31-14-12-30(13-15-31)16-17-33-27-28-23-10-5-6-11-24(23)34-27/h5-11,19-20H,12-18H2,1-4H3,(H,29,32).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 496.75 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 22272791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).