(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol

C22H31ClN2O2S — CID 125008167

IUPAC(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol
SMILESCc1nc([C@@]2(O)CCCN(CC(C)C)CC2)sc1CCOc1ccccc1Cl
InChIInChI=1S/C22H31ClN2O2S/c1-16(2)15-25-12-6-10-22(26,11-13-25)21-24-17(3)20(28-21)9-14-27-19-8-5-4-7-18(19)23/h4-5,7-8,16,26H,6,9-15H2,1-3H3/t22-/m1/s1
InChIKeyUTDLVDPIUXPMOS-JOCHJYFZSA-N
MW423.02 g/mol
LogP5.06
Rot. Bonds7

About (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol

(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol (PubChem CID 125008167) has the molecular formula C22H31ClN2O2S and a molecular weight of 423.02 g/mol. Its IUPAC name is (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol.

Molecular Properties

Compound Name(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol
PubChem CID125008167
Molecular FormulaC22H31ClN2O2S
Molecular Weight423.02 g/mol
Exact Mass422.18
IUPAC Name(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol
SMILESCc1nc([C@@]2(O)CCCN(CC(C)C)CC2)sc1CCOc1ccccc1Cl
InChIInChI=1S/C22H31ClN2O2S/c1-16(2)15-25-12-6-10-22(26,11-13-25)21-24-17(3)20(28-21)9-14-27-19-8-5-4-7-18(19)23/h4-5,7-8,16,26H,6,9-15H2,1-3H3/t22-/m1/s1
InChIKeyUTDLVDPIUXPMOS-JOCHJYFZSA-N
XLogP5.06
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.02
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol?
The IUPAC name of (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol (CID 125008167) is (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol.
What is the SMILES notation for (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol?
The canonical SMILES for (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol is Cc1nc([C@@]2(O)CCCN(CC(C)C)CC2)sc1CCOc1ccccc1Cl.
What is the InChIKey of (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol?
The InChIKey is UTDLVDPIUXPMOS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31ClN2O2S/c1-16(2)15-25-12-6-10-22(26,11-13-25)21-24-17(3)20(28-21)9-14-27-19-8-5-4-7-18(19)23/h4-5,7-8,16,26H,6,9-15H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol?
(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol has a molecular weight of 423.02 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol is sourced from PubChem (CID 125008167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).