2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide

C20H20Cl2N6O2 — CID 51873691

IUPAC2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H20Cl2N6O2/c1-12(2)9-18(25-19(29)16-8-3-13(21)10-17(16)22)20(30)24-14-4-6-15(7-5-14)28-11-23-26-27-28/h3-8,10-12,18H,9H2,1-2H3,(H,24,30)(H,25,29)/t18-/m0/s1
InChIKeyXZUJHNPTIALILP-SFHVURJKSA-N
MW447.33 g/mol
LogP3.75
Rot. Bonds7

About 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide

2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide (PubChem CID 51873691) has the molecular formula C20H20Cl2N6O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide
PubChem CID51873691
Molecular FormulaC20H20Cl2N6O2
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Name2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H20Cl2N6O2/c1-12(2)9-18(25-19(29)16-8-3-13(21)10-17(16)22)20(30)24-14-4-6-15(7-5-14)28-11-23-26-27-28/h3-8,10-12,18H,9H2,1-2H3,(H,24,30)(H,25,29)/t18-/m0/s1
InChIKeyXZUJHNPTIALILP-SFHVURJKSA-N
XLogP3.75
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 18205011
(2R)-N-(4-chlorophenyl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 25340645
N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 46521328
2,4-dichloro-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 46699574
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2-(4-chlorophenyl)sulfanyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 4881594
2,4-dichloro-N-[1-(3-methoxyanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43001585
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255
(2S)-N-(3-chlorophenyl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 51969626
2-chloro-4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 7930073
2,4-dichloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52510980
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide (CID 51873691) is 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide?
The InChIKey is XZUJHNPTIALILP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Cl2N6O2/c1-12(2)9-18(25-19(29)16-8-3-13(21)10-17(16)22)20(30)24-14-4-6-15(7-5-14)28-11-23-26-27-28/h3-8,10-12,18H,9H2,1-2H3,(H,24,30)(H,25,29)/t18-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide?
2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide has a molecular weight of 447.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2S)-4-methyl-1-oxo-1-[4-(tetrazol-1-yl)anilino]pentan-2-yl]benzamide is sourced from PubChem (CID 51873691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).