3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide

C25H29FN4O3S2 — CID 59432560

IUPAC3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCN(S(C)(=O)=O)CC3)cc(-c3cncs3)c2)c(F)c1
InChIInChI=1S/C25H29FN4O3S2/c1-17-4-5-22(23(26)10-17)19-11-20(24-14-27-16-34-24)13-21(12-19)25(31)28-18(2)15-29-6-8-30(9-7-29)35(3,32)33/h4-5,10-14,16,18H,6-9,15H2,1-3H3,(H,28,31)/t18-/m1/s1
InChIKeyNVNZQWHMFXIETA-GOSISDBHSA-N
MW516.66 g/mol
LogP3.62
Rot. Bonds7

About 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide

3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide (PubChem CID 59432560) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
PubChem CID59432560
Molecular FormulaC25H29FN4O3S2
Molecular Weight516.66 g/mol
Exact Mass516.17
IUPAC Name3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCN(S(C)(=O)=O)CC3)cc(-c3cncs3)c2)c(F)c1
InChIInChI=1S/C25H29FN4O3S2/c1-17-4-5-22(23(26)10-17)19-11-20(24-14-27-16-34-24)13-21(12-19)25(31)28-18(2)15-29-6-8-30(9-7-29)35(3,32)33/h4-5,10-14,16,18H,6-9,15H2,1-3H3,(H,28,31)/t18-/m1/s1
InChIKeyNVNZQWHMFXIETA-GOSISDBHSA-N
XLogP3.62
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10698744
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-thiazol-5-ylphenyl)ethane-1,2-dione
CID 24994761
(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 71452445
(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 71452446
(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 71459679
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-1,1-dioxothian-4-yl]butanamide
CID 71463120
3-(4-methylphenyl)-5-(4-methyl-1,3-thiazol-5-yl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
CID 59432555
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542
N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289576
3-(trans-2-((1-acetylpiperidin-4-yl)amino)cyclopropyl)-N-(2-(4-fluorophenyl)-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118304404
US10807974, Example 151
CID 130358355

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide (CID 59432560) is 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCN(S(C)(=O)=O)CC3)cc(-c3cncs3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide?
The InChIKey is NVNZQWHMFXIETA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29FN4O3S2/c1-17-4-5-22(23(26)10-17)19-11-20(24-14-27-16-34-24)13-21(12-19)25(31)28-18(2)15-29-6-8-30(9-7-29)35(3,32)33/h4-5,10-14,16,18H,6-9,15H2,1-3H3,(H,28,31)/t18-/m1/s1.
What are the key properties of 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide?
3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide has a molecular weight of 516.66 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide is sourced from PubChem (CID 59432560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).