[4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone

C28H31FN4OS2 — CID 58293910

IUPAC[4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone
SMILESCc1ncc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)s1
InChIInChI=1S/C28H31FN4OS2/c1-20-30-18-22(35-20)19-31-16-12-28(29,13-17-31)27(34)32-14-10-21(11-15-32)33-23-6-2-4-8-25(23)36-26-9-5-3-7-24(26)33/h2-9,18,21H,10-17,19H2,1H3
InChIKeyKDALUCHHTNUGIU-UHFFFAOYSA-N
MW522.72 g/mol
LogP6.05
Rot. Bonds4

About [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone

[4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone (PubChem CID 58293910) has the molecular formula C28H31FN4OS2 and a molecular weight of 522.72 g/mol. Its IUPAC name is [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone
PubChem CID58293910
Molecular FormulaC28H31FN4OS2
Molecular Weight522.72 g/mol
Exact Mass522.19
IUPAC Name[4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone
SMILESCc1ncc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)s1
InChIInChI=1S/C28H31FN4OS2/c1-20-30-18-22(35-20)19-31-16-12-28(29,13-17-31)27(34)32-14-10-21(11-15-32)33-23-6-2-4-8-25(23)36-26-9-5-3-7-24(26)33/h2-9,18,21H,10-17,19H2,1H3
InChIKeyKDALUCHHTNUGIU-UHFFFAOYSA-N
XLogP6.05
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone (CID 58293910) is [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone is Cc1ncc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)s1.
What is the InChIKey of [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone?
The InChIKey is KDALUCHHTNUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4OS2/c1-20-30-18-22(35-20)19-31-16-12-28(29,13-17-31)27(34)32-14-10-21(11-15-32)33-23-6-2-4-8-25(23)36-26-9-5-3-7-24(26)33/h2-9,18,21H,10-17,19H2,1H3.
What are the key properties of [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone?
[4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone has a molecular weight of 522.72 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-phenothiazin-10-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58293910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).