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

C21H27F3N4OS — CID 72700475

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(F)(F)F
InChIInChI=1S/C21H27F3N4OS/c22-21(23,24)20(29)25-16-7-5-15(6-8-16)9-10-27-11-13-28(14-12-27)19-17-3-1-2-4-18(17)30-26-19/h1-4,15-16H,5-14H2,(H,25,29)
InChIKeyMZBZALUTJALVLT-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.05
Rot. Bonds5

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

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 72700475) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID72700475
Molecular FormulaC21H27F3N4OS
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(F)(F)F
InChIInChI=1S/C21H27F3N4OS/c22-21(23,24)20(29)25-16-7-5-15(6-8-16)9-10-27-11-13-28(14-12-27)19-17-3-1-2-4-18(17)30-26-19/h1-4,15-16H,5-14H2,(H,25,29)
InChIKeyMZBZALUTJALVLT-UHFFFAOYSA-N
XLogP4.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide (CID 72700475) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(F)(F)F.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is MZBZALUTJALVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4OS/c22-21(23,24)20(29)25-16-7-5-15(6-8-16)9-10-27-11-13-28(14-12-27)19-17-3-1-2-4-18(17)30-26-19/h1-4,15-16H,5-14H2,(H,25,29).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 440.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 72700475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).