ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene

C43H66N4O5S2 — CID 143921989

IUPACethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene
SMILESCC.CC.CC.COc1ccc(S(=O)(=O)N(CCCNC(=O)c2cccc(C(=O)N3CCCC3)c2)CC(C)C)cc1.Cc1ccccc1.Cc1cscn1
InChIInChI=1S/C26H35N3O5S.C7H8.C4H5NS.3C2H6/c1-20(2)19-29(35(32,33)24-12-10-23(34-3)11-13-24)17-7-14-27-25(30)21-8-6-9-22(18-21)26(31)28-15-4-5-16-28;1-7-5-3-2-4-6-7;1-4-2-6-3-5-4;3*1-2/h6,8-13,18,20H,4-5,7,14-17,19H2,1-3H3,(H,27,30);2-6H,1H3;2-3H,1H3;3*1-2H3
InChIKeyQHASICIRKSIZLQ-UHFFFAOYSA-N
MW783.16 g/mol
LogP9.92
Rot. Bonds11

About ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene

ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene (PubChem CID 143921989) has the molecular formula C43H66N4O5S2 and a molecular weight of 783.16 g/mol. Its IUPAC name is ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene.

Molecular Properties

Compound Nameethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene
PubChem CID143921989
Molecular FormulaC43H66N4O5S2
Molecular Weight783.16 g/mol
Exact Mass782.45
IUPAC Nameethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene
SMILESCC.CC.CC.COc1ccc(S(=O)(=O)N(CCCNC(=O)c2cccc(C(=O)N3CCCC3)c2)CC(C)C)cc1.Cc1ccccc1.Cc1cscn1
InChIInChI=1S/C26H35N3O5S.C7H8.C4H5NS.3C2H6/c1-20(2)19-29(35(32,33)24-12-10-23(34-3)11-13-24)17-7-14-27-25(30)21-8-6-9-22(18-21)26(31)28-15-4-5-16-28;1-7-5-3-2-4-6-7;1-4-2-6-3-5-4;3*1-2/h6,8-13,18,20H,4-5,7,14-17,19H2,1-3H3,(H,27,30);2-6H,1H3;2-3H,1H3;3*1-2H3
InChIKeyQHASICIRKSIZLQ-UHFFFAOYSA-N
XLogP9.92
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.16
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109051970
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
N-[(4-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)benzamide
CID 109051992
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43981662
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
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
3-methoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602541
4-(azepane-1-carbonyl)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109084053
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
N-(3-methoxypropyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081193
3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea
CID 11763843
2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4625146

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene?
The IUPAC name of ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene (CID 143921989) is ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene.
What is the SMILES notation for ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene?
The canonical SMILES for ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene is CC.CC.CC.COc1ccc(S(=O)(=O)N(CCCNC(=O)c2cccc(C(=O)N3CCCC3)c2)CC(C)C)cc1.Cc1ccccc1.Cc1cscn1.
What is the InChIKey of ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene?
The InChIKey is QHASICIRKSIZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S.C7H8.C4H5NS.3C2H6/c1-20(2)19-29(35(32,33)24-12-10-23(34-3)11-13-24)17-7-14-27-25(30)21-8-6-9-22(18-21)26(31)28-15-4-5-16-28;1-7-5-3-2-4-6-7;1-4-2-6-3-5-4;3*1-2/h6,8-13,18,20H,4-5,7,14-17,19H2,1-3H3,(H,27,30);2-6H,1H3;2-3H,1H3;3*1-2H3.
What are the key properties of ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene?
ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene has a molecular weight of 783.16 g/mol, XLogP of 9.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-3-(pyrrolidine-1-carbonyl)benzamide;4-methyl-1,3-thiazole;toluene is sourced from PubChem (CID 143921989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).