N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C29H31FN6O6 — CID 10188386

IUPACN-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2ncc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1
InChIInChI=1S/C29H31FN6O6/c1-18(37)31-16-21-17-36(29(39)42-21)20-7-8-22(23(30)13-20)19-14-32-28(33-15-19)35-11-9-34(10-12-35)27(38)26-24(40-2)5-4-6-25(26)41-3/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,31,37)/t21-/m0/s1
InChIKeyTXZOKKADALOERD-NRFANRHFSA-N
MW578.60 g/mol
LogP2.72
Rot. Bonds8

About N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10188386) has the molecular formula C29H31FN6O6 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10188386
Molecular FormulaC29H31FN6O6
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC NameN-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2ncc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1
InChIInChI=1S/C29H31FN6O6/c1-18(37)31-16-21-17-36(29(39)42-21)20-7-8-22(23(30)13-20)19-14-32-28(33-15-19)35-11-9-34(10-12-35)27(38)26-24(40-2)5-4-6-25(26)41-3/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,31,37)/t21-/m0/s1
InChIKeyTXZOKKADALOERD-NRFANRHFSA-N
XLogP2.72
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[2-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10298753
tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 68541825
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 10143894
N-[[(5S)-3-[3-fluoro-4-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10187923
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
N-[[3-[4-[2-(1-aminocyclopropyl)pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 72957971
N-[[3-[3-fluoro-4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629593
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[4-[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67551168
N-[[3-[3-fluoro-4-[6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274157
N-[[3-[3-fluoro-4-[6-(pyrazol-1-ylmethyl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274076
N-[[(5S)-3-[4-[6-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66555973

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10188386) is N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is COc1cccc(OC)c1C(=O)N1CCN(c2ncc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1.
What is the InChIKey of N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is TXZOKKADALOERD-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31FN6O6/c1-18(37)31-16-21-17-36(29(39)42-21)20-7-8-22(23(30)13-20)19-14-32-28(33-15-19)35-11-9-34(10-12-35)27(38)26-24(40-2)5-4-6-25(26)41-3/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,31,37)/t21-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 578.60 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10188386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).