1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one

C28H35N3OS — CID 147755578

IUPAC1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one
SMILESO=C(Cc1ccccc1)CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C28H35N3OS/c32-25(20-23-6-2-1-3-7-23)21-24-12-10-22(11-13-24)14-15-30-16-18-31(19-17-30)28-26-8-4-5-9-27(26)33-29-28/h1-9,22,24H,10-21H2
InChIKeyHDAXTSJHAKYFRQ-UHFFFAOYSA-N
MW461.68 g/mol
LogP5.82
Rot. Bonds8

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

1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one (PubChem CID 147755578) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one
PubChem CID147755578
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one
SMILESO=C(Cc1ccccc1)CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C28H35N3OS/c32-25(20-23-6-2-1-3-7-23)21-24-12-10-22(11-13-24)14-15-30-16-18-31(19-17-30)28-26-8-4-5-9-27(26)33-29-28/h1-9,22,24H,10-21H2
InChIKeyHDAXTSJHAKYFRQ-UHFFFAOYSA-N
XLogP5.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one?
The IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one (CID 147755578) is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one?
The canonical SMILES for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one is O=C(Cc1ccccc1)CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one?
The InChIKey is HDAXTSJHAKYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3OS/c32-25(20-23-6-2-1-3-7-23)21-24-12-10-22(11-13-24)14-15-30-16-18-31(19-17-30)28-26-8-4-5-9-27(26)33-29-28/h1-9,22,24H,10-21H2.
What are the key properties of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one?
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one has a molecular weight of 461.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one is sourced from PubChem (CID 147755578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).