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

C24H26ClFN4O3S2 — CID 59432546

IUPAC3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide
SMILESC[C@H](CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1cc(-c2nccs2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H26ClFN4O3S2/c1-16(15-29-6-8-30(9-7-29)35(2,32)33)28-23(31)18-11-17(21-4-3-20(26)14-22(21)25)12-19(13-18)24-27-5-10-34-24/h3-5,10-14,16H,6-9,15H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyLHJWTUIRIBNNME-MRXNPFEDSA-N
MW537.08 g/mol
LogP3.97
Rot. Bonds7

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

3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide (PubChem CID 59432546) has the molecular formula C24H26ClFN4O3S2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide
PubChem CID59432546
Molecular FormulaC24H26ClFN4O3S2
Molecular Weight537.08 g/mol
Exact Mass536.11
IUPAC Name3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide
SMILESC[C@H](CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1cc(-c2nccs2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H26ClFN4O3S2/c1-16(15-29-6-8-30(9-7-29)35(2,32)33)28-23(31)18-11-17(21-4-3-20(26)14-22(21)25)12-19(13-18)24-27-5-10-34-24/h3-5,10-14,16H,6-9,15H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyLHJWTUIRIBNNME-MRXNPFEDSA-N
XLogP3.97
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide (CID 59432546) is 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide is C[C@H](CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1cc(-c2nccs2)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide?
The InChIKey is LHJWTUIRIBNNME-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26ClFN4O3S2/c1-16(15-29-6-8-30(9-7-29)35(2,32)33)28-23(31)18-11-17(21-4-3-20(26)14-22(21)25)12-19(13-18)24-27-5-10-34-24/h3-5,10-14,16H,6-9,15H2,1-2H3,(H,28,31)/t16-/m1/s1.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide?
3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide has a molecular weight of 537.08 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59432546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).