2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone

C25H30BrN3OS2 — CID 161051659

IUPAC2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone
SMILESO=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1sccc1Br
InChIInChI=1S/C25H30BrN3OS2/c26-21-10-16-31-24(21)22(30)17-19-7-5-18(6-8-19)9-11-28-12-14-29(15-13-28)25-20-3-1-2-4-23(20)32-27-25/h1-4,10,16,18-19H,5-9,11-15,17H2
InChIKeyUCFHTVUOPLIAIE-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.71
Rot. Bonds7

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

2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone (PubChem CID 161051659) has the molecular formula C25H30BrN3OS2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone
PubChem CID161051659
Molecular FormulaC25H30BrN3OS2
Molecular Weight532.57 g/mol
Exact Mass531.10
IUPAC Name2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone
SMILESO=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1sccc1Br
InChIInChI=1S/C25H30BrN3OS2/c26-21-10-16-31-24(21)22(30)17-19-7-5-18(6-8-19)9-11-28-12-14-29(15-13-28)25-20-3-1-2-4-23(20)32-27-25/h1-4,10,16,18-19H,5-9,11-15,17H2
InChIKeyUCFHTVUOPLIAIE-UHFFFAOYSA-N
XLogP6.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone (CID 161051659) is 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone is O=C(CC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1sccc1Br.
What is the InChIKey of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone?
The InChIKey is UCFHTVUOPLIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3OS2/c26-21-10-16-31-24(21)22(30)17-19-7-5-18(6-8-19)9-11-28-12-14-29(15-13-28)25-20-3-1-2-4-23(20)32-27-25/h1-4,10,16,18-19H,5-9,11-15,17H2.
What are the key properties of 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone?
2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone has a molecular weight of 532.57 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 161051659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).