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

C22H32N4OS — CID 134135492

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C22H32N4OS/c1-2-21(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)22-19-5-3-4-6-20(19)28-24-22/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)
InChIKeyOQXLAYDVTKONPU-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.89
Rot. Bonds6

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

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide (PubChem CID 134135492) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
PubChem CID134135492
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C22H32N4OS/c1-2-21(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)22-19-5-3-4-6-20(19)28-24-22/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)
InChIKeyOQXLAYDVTKONPU-UHFFFAOYSA-N
XLogP3.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.89
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]propanamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide (CID 134135492) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
The InChIKey is OQXLAYDVTKONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-2-21(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)22-19-5-3-4-6-20(19)28-24-22/h3-6,17-18H,2,7-16H2,1H3,(H,23,27).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propanamide has a molecular weight of 400.59 g/mol, XLogP of 3.89, 6 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]propanamide is sourced from PubChem (CID 134135492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).