N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide

C18H24ClFN6O3 — CID 126540395

IUPACN-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNCl)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C18H24ClFN6O3/c1-12(27)21-9-13-11-26(18(29)23-13)14-2-3-16(15(20)8-14)24-4-6-25(7-5-24)17(28)10-22-19/h2-3,8,13,22H,4-7,9-11H2,1H3,(H,21,27)(H,23,29)/t13-/m0/s1
InChIKeyFKKXVNGSXBSQME-ZDUSSCGKSA-N
MW426.88 g/mol
LogP0.25
Rot. Bonds6

About N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide

N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide (PubChem CID 126540395) has the molecular formula C18H24ClFN6O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide
PubChem CID126540395
Molecular FormulaC18H24ClFN6O3
Molecular Weight426.88 g/mol
Exact Mass426.16
IUPAC NameN-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNCl)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C18H24ClFN6O3/c1-12(27)21-9-13-11-26(18(29)23-13)14-2-3-16(15(20)8-14)24-4-6-25(7-5-24)17(28)10-22-19/h2-3,8,13,22H,4-7,9-11H2,1H3,(H,21,27)(H,23,29)/t13-/m0/s1
InChIKeyFKKXVNGSXBSQME-ZDUSSCGKSA-N
XLogP0.25
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide
CID 126540183
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738
N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10479536
N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10415986
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862053
N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862068
3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
CID 143999520

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide (CID 126540395) is N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNCl)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide?
The InChIKey is FKKXVNGSXBSQME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClFN6O3/c1-12(27)21-9-13-11-26(18(29)23-13)14-2-3-16(15(20)8-14)24-4-6-25(7-5-24)17(28)10-22-19/h2-3,8,13,22H,4-7,9-11H2,1H3,(H,21,27)(H,23,29)/t13-/m0/s1.
What are the key properties of N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide?
N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide has a molecular weight of 426.88 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide is sourced from PubChem (CID 126540395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).