5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole

C23H28FN3OS — CID 146285043

IUPAC5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole
SMILESCc1cc(CO[C@H]2CCCN(C(C)c3cc4nc(C)sc4cc3F)C2)cc(C)n1
InChIInChI=1S/C23H28FN3OS/c1-14-8-18(9-15(2)25-14)13-28-19-6-5-7-27(12-19)16(3)20-10-22-23(11-21(20)24)29-17(4)26-22/h8-11,16,19H,5-7,12-13H2,1-4H3/t16?,19-/m0/s1
InChIKeyGIIWDZBLDSBNIP-CVMIBEPCSA-N
MW413.56 g/mol
LogP5.50
Rot. Bonds5

About 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole

5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole (PubChem CID 146285043) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole
PubChem CID146285043
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC Name5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole
SMILESCc1cc(CO[C@H]2CCCN(C(C)c3cc4nc(C)sc4cc3F)C2)cc(C)n1
InChIInChI=1S/C23H28FN3OS/c1-14-8-18(9-15(2)25-14)13-28-19-6-5-7-27(12-19)16(3)20-10-22-23(11-21(20)24)29-17(4)26-22/h8-11,16,19H,5-7,12-13H2,1-4H3/t16?,19-/m0/s1
InChIKeyGIIWDZBLDSBNIP-CVMIBEPCSA-N
XLogP5.50
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole (CID 146285043) is 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole is Cc1cc(CO[C@H]2CCCN(C(C)c3cc4nc(C)sc4cc3F)C2)cc(C)n1.
What is the InChIKey of 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole?
The InChIKey is GIIWDZBLDSBNIP-CVMIBEPCSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-14-8-18(9-15(2)25-14)13-28-19-6-5-7-27(12-19)16(3)20-10-22-23(11-21(20)24)29-17(4)26-22/h8-11,16,19H,5-7,12-13H2,1-4H3/t16?,19-/m0/s1.
What are the key properties of 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole?
5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole has a molecular weight of 413.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methoxy]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 146285043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).