N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene

C36H48N4O5S — CID 143922005

IUPACN,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene
SMILESCOc1ccc(S(=O)N(CCCNC(=O)c2cccc(C=O)c2)CC(C)C)cc1.Cc1ccccc1.Cc1coc(CN(C)C)n1
InChIInChI=1S/C22H28N2O4S.C7H12N2O.C7H8/c1-17(2)15-24(29(27)21-10-8-20(28-3)9-11-21)13-5-12-23-22(26)19-7-4-6-18(14-19)16-25;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3,(H,23,26);5H,4H2,1-3H3;2-6H,1H3
InChIKeyZHHDLVXFMMECRE-UHFFFAOYSA-N
MW648.87 g/mol
LogP6.35
Rot. Bonds13

About N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene

N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene (PubChem CID 143922005) has the molecular formula C36H48N4O5S and a molecular weight of 648.87 g/mol. Its IUPAC name is N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene.

Molecular Properties

Compound NameN,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene
PubChem CID143922005
Molecular FormulaC36H48N4O5S
Molecular Weight648.87 g/mol
Exact Mass648.33
IUPAC NameN,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene
SMILESCOc1ccc(S(=O)N(CCCNC(=O)c2cccc(C=O)c2)CC(C)C)cc1.Cc1ccccc1.Cc1coc(CN(C)C)n1
InChIInChI=1S/C22H28N2O4S.C7H12N2O.C7H8/c1-17(2)15-24(29(27)21-10-8-20(28-3)9-11-21)13-5-12-23-22(26)19-7-4-6-18(14-19)16-25;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3,(H,23,26);5H,4H2,1-3H3;2-6H,1H3
InChIKeyZHHDLVXFMMECRE-UHFFFAOYSA-N
XLogP6.35
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate
CID 142959582
N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752291
N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;N-[3-[(3-formylbenzoyl)amino]propyl]-5-prop-1-en-2-ylpyridine-3-carboxamide;toluene
CID 143752403
N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752405
ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene
CID 143921989
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-methylbenzamide
CID 108537853
N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 46371796
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]-3-methylbenzamide
CID 110641185
methyl 2-[[(3-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197503
N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 17052442

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene?
The IUPAC name of N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene (CID 143922005) is N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene.
What is the SMILES notation for N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene?
The canonical SMILES for N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene is COc1ccc(S(=O)N(CCCNC(=O)c2cccc(C=O)c2)CC(C)C)cc1.Cc1ccccc1.Cc1coc(CN(C)C)n1.
What is the InChIKey of N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene?
The InChIKey is ZHHDLVXFMMECRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S.C7H12N2O.C7H8/c1-17(2)15-24(29(27)21-10-8-20(28-3)9-11-21)13-5-12-23-22(26)19-7-4-6-18(14-19)16-25;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3,(H,23,26);5H,4H2,1-3H3;2-6H,1H3.
What are the key properties of N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene?
N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene has a molecular weight of 648.87 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(4-methyl-1,3-oxazol-2-yl)methanamine;3-formyl-N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]benzamide;toluene is sourced from PubChem (CID 143922005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).