1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone

C23H23ClN2O3S — CID 25121626

IUPAC1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(Cl)cc1-c1csc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIInChI=1S/C23H23ClN2O3S/c1-28-21-11-10-16(24)13-18(21)19-15-30-23(25-19)20-9-5-6-12-26(20)22(27)14-29-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,15,20H,5-6,9,12,14H2,1H3/t20-/m1/s1
InChIKeyKLKTWCJBGSOECN-HXUWFJFHSA-N
MW442.97 g/mol
LogP5.60
Rot. Bonds6

About 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 25121626) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID25121626
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(Cl)cc1-c1csc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIInChI=1S/C23H23ClN2O3S/c1-28-21-11-10-16(24)13-18(21)19-15-30-23(25-19)20-9-5-6-12-26(20)22(27)14-29-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,15,20H,5-6,9,12,14H2,1H3/t20-/m1/s1
InChIKeyKLKTWCJBGSOECN-HXUWFJFHSA-N
XLogP5.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone (CID 25121626) is 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone is COc1ccc(Cl)cc1-c1csc([C@H]2CCCCN2C(=O)COc2ccccc2)n1.
What is the InChIKey of 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is KLKTWCJBGSOECN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-28-21-11-10-16(24)13-18(21)19-15-30-23(25-19)20-9-5-6-12-26(20)22(27)14-29-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,15,20H,5-6,9,12,14H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 442.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 25121626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).