(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone

C16H24BrN3OS — CID 119832814

IUPAC(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNC1(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)CCCCC1
InChIInChI=1S/C16H24BrN3OS/c17-14-5-4-13(22-14)12-19-8-10-20(11-9-19)15(21)16(18)6-2-1-3-7-16/h4-5H,1-3,6-12,18H2
InChIKeyIKPZGPCAXCIVSL-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.82
Rot. Bonds3

About (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone

(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 119832814) has the molecular formula C16H24BrN3OS and a molecular weight of 386.36 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID119832814
Molecular FormulaC16H24BrN3OS
Molecular Weight386.36 g/mol
Exact Mass385.08
IUPAC Name(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNC1(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)CCCCC1
InChIInChI=1S/C16H24BrN3OS/c17-14-5-4-13(22-14)12-19-8-10-20(11-9-19)15(21)16(18)6-2-1-3-7-16/h4-5H,1-3,6-12,18H2
InChIKeyIKPZGPCAXCIVSL-UHFFFAOYSA-N
XLogP2.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone (CID 119832814) is (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone is NC1(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)CCCCC1.
What is the InChIKey of (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is IKPZGPCAXCIVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3OS/c17-14-5-4-13(22-14)12-19-8-10-20(11-9-19)15(21)16(18)6-2-1-3-7-16/h4-5H,1-3,6-12,18H2.
What are the key properties of (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 386.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 119832814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).