[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid

C21H29N5O6 — CID 142654628

IUPAC[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1ccc(N2C[C@@H](CN3CCN(CC(=O)OCCC)CC3)OC2=O)cc1
InChIInChI=1S/C21H29N5O6/c1-2-11-31-18(27)14-25-9-7-24(8-10-25)12-17-13-26(21(30)32-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)/t17-/m1/s1
InChIKeyFVKDKMMIWAKRHS-QGZVFWFLSA-N
MW447.49 g/mol
LogP1.18
Rot. Bonds8

About [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid

[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid (PubChem CID 142654628) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid.

Molecular Properties

Compound Name[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid
PubChem CID142654628
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1ccc(N2C[C@@H](CN3CCN(CC(=O)OCCC)CC3)OC2=O)cc1
InChIInChI=1S/C21H29N5O6/c1-2-11-31-18(27)14-25-9-7-24(8-10-25)12-17-13-26(21(30)32-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)/t17-/m1/s1
InChIKeyFVKDKMMIWAKRHS-QGZVFWFLSA-N
XLogP1.18
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 173218459
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 158590221
ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173218390
2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
CID 158034864
ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 159186080
ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 159763950
ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173218373
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;tert-butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 173267597
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 161192295
benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 173268516
ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173250491
ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173218375

Frequently Asked Questions

What is the IUPAC name of [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid?
The IUPAC name of [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid (CID 142654628) is [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid.
What is the SMILES notation for [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid?
The canonical SMILES for [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1ccc(N2C[C@@H](CN3CCN(CC(=O)OCCC)CC3)OC2=O)cc1.
What is the InChIKey of [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid?
The InChIKey is FVKDKMMIWAKRHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-2-11-31-18(27)14-25-9-7-24(8-10-25)12-17-13-26(21(30)32-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)/t17-/m1/s1.
What are the key properties of [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid?
[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid has a molecular weight of 447.49 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic acid is sourced from PubChem (CID 142654628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).