(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C21H27FN4O3S2 — CID 39539144

IUPAC(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)CC2)cs1
InChIInChI=1S/C21H27FN4O3S2/c1-16-23-18(15-30-16)14-24-9-11-25(12-10-24)21(27)17-5-6-19(22)20(13-17)31(28,29)26-7-3-2-4-8-26/h5-6,13,15H,2-4,7-12,14H2,1H3
InChIKeyPADWUJPXGVMANG-UHFFFAOYSA-N
MW466.60 g/mol
LogP2.72
Rot. Bonds5

About (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 39539144) has the molecular formula C21H27FN4O3S2 and a molecular weight of 466.60 g/mol. Its IUPAC name is (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID39539144
Molecular FormulaC21H27FN4O3S2
Molecular Weight466.60 g/mol
Exact Mass466.15
IUPAC Name(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)CC2)cs1
InChIInChI=1S/C21H27FN4O3S2/c1-16-23-18(15-30-16)14-24-9-11-25(12-10-24)21(27)17-5-6-19(22)20(13-17)31(28,29)26-7-3-2-4-8-26/h5-6,13,15H,2-4,7-12,14H2,1H3
InChIKeyPADWUJPXGVMANG-UHFFFAOYSA-N
XLogP2.72
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
2,3-dihydro-1H-inden-5-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470789
(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 55599727
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 46969503
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 31561374
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 55507724
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 47053063
[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 134056718
azepan-1-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 7964090
1-[4-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 26068647

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 39539144) is (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nc(CN2CCN(C(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)CC2)cs1.
What is the InChIKey of (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is PADWUJPXGVMANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S2/c1-16-23-18(15-30-16)14-24-9-11-25(12-10-24)21(27)17-5-6-19(22)20(13-17)31(28,29)26-7-3-2-4-8-26/h5-6,13,15H,2-4,7-12,14H2,1H3.
What are the key properties of (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 466.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 39539144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).