4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

C20H24ClN5O2 — CID 35807041

IUPAC4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24ClN5O2/c1-14(2)17(24-18(27)15-4-6-16(21)7-5-15)19(28)25-10-12-26(13-11-25)20-22-8-3-9-23-20/h3-9,14,17H,10-13H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyWRHWSPNNSWFECS-KRWDZBQOSA-N
MW401.90 g/mol
LogP2.23
Rot. Bonds5

About 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (PubChem CID 35807041) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
PubChem CID35807041
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24ClN5O2/c1-14(2)17(24-18(27)15-4-6-16(21)7-5-15)19(28)25-10-12-26(13-11-25)20-22-8-3-9-23-20/h3-9,14,17H,10-13H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyWRHWSPNNSWFECS-KRWDZBQOSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 53161586
N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18135389
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
CID 97306629
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (CID 35807041) is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The InChIKey is WRHWSPNNSWFECS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-14(2)17(24-18(27)15-4-6-16(21)7-5-15)19(28)25-10-12-26(13-11-25)20-22-8-3-9-23-20/h3-9,14,17H,10-13H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide has a molecular weight of 401.90 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 35807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).