[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C16H19FN4O3S2 — CID 11951616

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCS(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1
InChIInChI=1S/C16H19FN4O3S2/c1-26(23,24)21-7-5-12(6-8-21)19-16-20-15(18)14(25-16)13(22)10-3-2-4-11(17)9-10/h2-4,9,12H,5-8,18H2,1H3,(H,19,20)
InChIKeyYRKWPKDPDUIZEA-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.93
Rot. Bonds5

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 11951616) has the molecular formula C16H19FN4O3S2 and a molecular weight of 398.49 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID11951616
Molecular FormulaC16H19FN4O3S2
Molecular Weight398.49 g/mol
Exact Mass398.09
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCS(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1
InChIInChI=1S/C16H19FN4O3S2/c1-26(23,24)21-7-5-12(6-8-21)19-16-20-15(18)14(25-16)13(22)10-3-2-4-11(17)9-10/h2-4,9,12H,5-8,18H2,1H3,(H,19,20)
InChIKeyYRKWPKDPDUIZEA-UHFFFAOYSA-N
XLogP1.93
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 11951440
N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
CID 122480164
[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 157163238
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 11655245
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid
CID 87955684
[2-amino-6-[(1-methylsulfonylpiperidin-4-yl)amino]-3-pyridinyl]-(3-methoxyphenyl)methanone
CID 11647097
[4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10415371
(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-fluorophenyl)methanone
CID 142153954
[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 87955561
[4-amino-2-[(1-ethylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2-ethenyl-6-fluorophenyl)methanone
CID 163786818
[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
CID 142934937
[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone
CID 58591964

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 11951616) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CS(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is YRKWPKDPDUIZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S2/c1-26(23,24)21-7-5-12(6-8-21)19-16-20-15(18)14(25-16)13(22)10-3-2-4-11(17)9-10/h2-4,9,12H,5-8,18H2,1H3,(H,19,20).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 398.49 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11951616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).