N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C22H22FN3O3S2 — CID 40817076

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2)C1
InChIInChI=1S/C22H22FN3O3S2/c1-15-3-2-12-26(13-15)31(28,29)19-10-6-17(7-11-19)21(27)25-22-24-20(14-30-22)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyGVMVMYMTXIBARM-HNNXBMFYSA-N
MW459.57 g/mol
LogP4.62
Rot. Bonds5

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 40817076) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID40817076
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2)C1
InChIInChI=1S/C22H22FN3O3S2/c1-15-3-2-12-26(13-15)31(28,29)19-10-6-17(7-11-19)21(27)25-22-24-20(14-30-22)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyGVMVMYMTXIBARM-HNNXBMFYSA-N
XLogP4.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073044
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4118645
4-(3-methylpiperidin-1-yl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4226551
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3624200
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5078395
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40817062
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
4-[cyclopentyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 18584062
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
4-[cyclohexyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4099174
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861575
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861544

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 40817076) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2)C1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is GVMVMYMTXIBARM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-15-3-2-12-26(13-15)31(28,29)19-10-6-17(7-11-19)21(27)25-22-24-20(14-30-22)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 40817076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).