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

C25H29FN4O3S2 — CID 66678084

IUPAC3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(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)
InChIKeyNVNZQWHMFXIETA-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.62
Rot. Bonds7

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

3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide (PubChem CID 66678084) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
PubChem CID66678084
Molecular FormulaC25H29FN4O3S2
Molecular Weight516.66 g/mol
Exact Mass516.17
IUPAC Name3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(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)
InChIKeyNVNZQWHMFXIETA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-[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-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide (CID 66678084) is 3-(2-fluoro-4-methylphenyl)-N-[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-[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-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)CN3CCN(S(C)(=O)=O)CC3)cc(-c3cncs3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide?
The InChIKey is NVNZQWHMFXIETA-UHFFFAOYSA-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).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide?
3-(2-fluoro-4-methylphenyl)-N-[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-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide is sourced from PubChem (CID 66678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).