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

C26H29FN4O2S — CID 59432550

IUPACN-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide
SMILESCC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3nccs3)cc(-c3ccc(C)cc3F)c2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-17-4-5-23(24(27)12-17)20-13-21(15-22(14-20)26-28-6-11-34-26)25(33)29-18(2)16-30-7-9-31(10-8-30)19(3)32/h4-6,11-15,18H,7-10,16H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyDATUCVPYWMDTBC-GOSISDBHSA-N
MW480.61 g/mol
LogP4.21
Rot. Bonds6

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

N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide (PubChem CID 59432550) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide
PubChem CID59432550
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC NameN-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide
SMILESCC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3nccs3)cc(-c3ccc(C)cc3F)c2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-17-4-5-23(24(27)12-17)20-13-21(15-22(14-20)26-28-6-11-34-26)25(33)29-18(2)16-30-7-9-31(10-8-30)19(3)32/h4-6,11-15,18H,7-10,16H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyDATUCVPYWMDTBC-GOSISDBHSA-N
XLogP4.21
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide (CID 59432550) is N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide is CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3nccs3)cc(-c3ccc(C)cc3F)c2)CC1.
What is the InChIKey of N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide?
The InChIKey is DATUCVPYWMDTBC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-17-4-5-23(24(27)12-17)20-13-21(15-22(14-20)26-28-6-11-34-26)25(33)29-18(2)16-30-7-9-31(10-8-30)19(3)32/h4-6,11-15,18H,7-10,16H2,1-3H3,(H,29,33)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide?
N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide has a molecular weight of 480.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59432550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).