(5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride

C16H23BrClNO2S — CID 46197126

IUPAC(5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C16H22BrNO2S.ClH/c17-15-6-5-14(21-15)16(20)11-7-9-18(10-8-11)12-3-1-2-4-13(12)19;/h5-6,11-13,19H,1-4,7-10H2;1H/t12-,13-;/m1./s1
InChIKeyVRMXTXRYQWTFOX-OJERSXHUSA-N
MW408.79 g/mol
LogP4.13
Rot. Bonds3

About (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride

(5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride (PubChem CID 46197126) has the molecular formula C16H23BrClNO2S and a molecular weight of 408.79 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
PubChem CID46197126
Molecular FormulaC16H23BrClNO2S
Molecular Weight408.79 g/mol
Exact Mass407.03
IUPAC Name(5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C16H22BrNO2S.ClH/c17-15-6-5-14(21-15)16(20)11-7-9-18(10-8-11)12-3-1-2-4-13(12)19;/h5-6,11-13,19H,1-4,7-10H2;1H/t12-,13-;/m1./s1
InChIKeyVRMXTXRYQWTFOX-OJERSXHUSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride (CID 46197126) is (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2CCCC[C@H]2O)CC1.
What is the InChIKey of (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
The InChIKey is VRMXTXRYQWTFOX-OJERSXHUSA-N. The full InChI is InChI=1S/C16H22BrNO2S.ClH/c17-15-6-5-14(21-15)16(20)11-7-9-18(10-8-11)12-3-1-2-4-13(12)19;/h5-6,11-13,19H,1-4,7-10H2;1H/t12-,13-;/m1./s1.
What are the key properties of (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
(5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride has a molecular weight of 408.79 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 46197126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).