benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide

C31H35N3O2S — CID 142474717

IUPACbenzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)Nc1cccc2c(SNC(C)(C)C)cccc12.NC(=O)c1ccccc1
InChIInChI=1S/C24H28N2OS.C7H7NO/c1-17-9-5-6-10-18(17)15-16-23(27)25-21-13-7-12-20-19(21)11-8-14-22(20)28-26-24(2,3)4;8-7(9)6-4-2-1-3-5-6/h5-14,26H,15-16H2,1-4H3,(H,25,27);1-5H,(H2,8,9)
InChIKeyXLGOYHZDQVIFRG-UHFFFAOYSA-N
MW513.71 g/mol
LogP6.90
Rot. Bonds7

About benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide

benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide (PubChem CID 142474717) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Namebenzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide
PubChem CID142474717
Molecular FormulaC31H35N3O2S
Molecular Weight513.71 g/mol
Exact Mass513.24
IUPAC Namebenzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)Nc1cccc2c(SNC(C)(C)C)cccc12.NC(=O)c1ccccc1
InChIInChI=1S/C24H28N2OS.C7H7NO/c1-17-9-5-6-10-18(17)15-16-23(27)25-21-13-7-12-20-19(21)11-8-14-22(20)28-26-24(2,3)4;8-7(9)6-4-2-1-3-5-6/h5-14,26H,15-16H2,1-4H3,(H,25,27);1-5H,(H2,8,9)
InChIKeyXLGOYHZDQVIFRG-UHFFFAOYSA-N
XLogP6.90
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide
CID 146544907
3-[3-(2-methylphenyl)propanoylamino]thiophene-2-carboxylic acid
CID 62367247
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
2-(3-naphthalen-1-ylpropanoylamino)benzamide
CID 53278686
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 146544810
2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79793673
N-[3-(aminomethyl)phenyl]-3-(2-methylphenyl)propanamide
CID 62365496
(2R)-5-amino-2-[3-(2-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 107830087
N-(2-bromo-3-pyridinyl)-3-(2-methylphenyl)propanamide
CID 103819476
3-(2-fluorophenyl)-N-(2-methylphenyl)propanamide
CID 9394717
N-(6-fluoro-2-pyridinyl)-3-(2-methylphenyl)propanamide
CID 113456887

Frequently Asked Questions

What is the IUPAC name of benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide?
The IUPAC name of benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide (CID 142474717) is benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide.
What is the SMILES notation for benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide?
The canonical SMILES for benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)Nc1cccc2c(SNC(C)(C)C)cccc12.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide?
The InChIKey is XLGOYHZDQVIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS.C7H7NO/c1-17-9-5-6-10-18(17)15-16-23(27)25-21-13-7-12-20-19(21)11-8-14-22(20)28-26-24(2,3)4;8-7(9)6-4-2-1-3-5-6/h5-14,26H,15-16H2,1-4H3,(H,25,27);1-5H,(H2,8,9).
What are the key properties of benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide?
benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide has a molecular weight of 513.71 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;N-[5-(tert-butylamino)sulfanylnaphthalen-1-yl]-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 142474717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).