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

C30H42N4OS2 — CID 22272794

IUPAC2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4s3)CC2)c(C(C)C)c1
InChIInChI=1S/C30H42N4OS2/c1-20(2)23-17-24(21(3)4)29(25(18-23)22(5)6)32-28(35)19-34-13-11-33(12-14-34)15-16-36-30-31-26-9-7-8-10-27(26)37-30/h7-10,17-18,20-22H,11-16,19H2,1-6H3,(H,32,35)
InChIKeyJKQZJQDZZDUFTA-UHFFFAOYSA-N
MW538.83 g/mol
LogP7.01
Rot. Bonds10

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

2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide (PubChem CID 22272794) has the molecular formula C30H42N4OS2 and a molecular weight of 538.83 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
PubChem CID22272794
Molecular FormulaC30H42N4OS2
Molecular Weight538.83 g/mol
Exact Mass538.28
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4s3)CC2)c(C(C)C)c1
InChIInChI=1S/C30H42N4OS2/c1-20(2)23-17-24(21(3)4)29(25(18-23)22(5)6)32-28(35)19-34-13-11-33(12-14-34)15-16-36-30-31-26-9-7-8-10-27(26)37-30/h7-10,17-18,20-22H,11-16,19H2,1-6H3,(H,32,35)
InChIKeyJKQZJQDZZDUFTA-UHFFFAOYSA-N
XLogP7.01
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 57.01
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-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide (CID 22272794) is 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide is CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4s3)CC2)c(C(C)C)c1.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
The InChIKey is JKQZJQDZZDUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4OS2/c1-20(2)23-17-24(21(3)4)29(25(18-23)22(5)6)32-28(35)19-34-13-11-33(12-14-34)15-16-36-30-31-26-9-7-8-10-27(26)37-30/h7-10,17-18,20-22H,11-16,19H2,1-6H3,(H,32,35).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide has a molecular weight of 538.83 g/mol, XLogP of 7.01, 10 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-[2,4,6-tri(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 22272794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).