N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide

C22H28ClN5O2 — CID 132992780

IUPACN-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C22H28ClN5O2/c1-16(2)20(21(29)25-15-17-6-5-7-18(23)14-17)26-22(30)28-12-10-27(11-13-28)19-8-3-4-9-24-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyVGPVRHJCRBGPSK-FQEVSTJZSA-N
MW429.95 g/mol
LogP2.91
Rot. Bonds6

About N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide

N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide (PubChem CID 132992780) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
PubChem CID132992780
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C22H28ClN5O2/c1-16(2)20(21(29)25-15-17-6-5-7-18(23)14-17)26-22(30)28-12-10-27(11-13-28)19-8-3-4-9-24-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyVGPVRHJCRBGPSK-FQEVSTJZSA-N
XLogP2.91
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 56723865
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897823
N-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53370981
N-pentan-3-yl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 47151884
4-(3-chlorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]piperazine-1-carboxamide
CID 52899538
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 94659172
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
N-[1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368538

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide (CID 132992780) is N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide is CC(C)[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The InChIKey is VGPVRHJCRBGPSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-16(2)20(21(29)25-15-17-6-5-7-18(23)14-17)26-22(30)28-12-10-27(11-13-28)19-8-3-4-9-24-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 132992780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).