1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide

C29H41N3O6S — CID 142895694

IUPAC1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(N)=O)(S(=O)c2ccc(OCCCNC(=O)c3ccc(OC(C)C)c(C)c3)cc2)CC1
InChIInChI=1S/C29H41N3O6S/c1-21(2)38-26-11-6-23(20-22(26)3)27(33)31-14-5-18-37-24-7-9-25(10-8-24)39(35)29(28(30)34)12-15-32(16-13-29)17-19-36-4/h6-11,20-21H,5,12-19H2,1-4H3,(H2,30,34)(H,31,33)
InChIKeyKLKFRYAGRNMMQL-UHFFFAOYSA-N
MW559.73 g/mol
LogP3.06
Rot. Bonds14

About 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide

1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide (PubChem CID 142895694) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide
PubChem CID142895694
Molecular FormulaC29H41N3O6S
Molecular Weight559.73 g/mol
Exact Mass559.27
IUPAC Name1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(N)=O)(S(=O)c2ccc(OCCCNC(=O)c3ccc(OC(C)C)c(C)c3)cc2)CC1
InChIInChI=1S/C29H41N3O6S/c1-21(2)38-26-11-6-23(20-22(26)3)27(33)31-14-5-18-37-24-7-9-25(10-8-24)39(35)29(28(30)34)12-15-32(16-13-29)17-19-36-4/h6-11,20-21H,5,12-19H2,1-4H3,(H2,30,34)(H,31,33)
InChIKeyKLKFRYAGRNMMQL-UHFFFAOYSA-N
XLogP3.06
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfinyl-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 142845790
1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid
CID 67553122
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzamide
CID 100543454
4-(2-methoxyethoxy)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392575
4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186395
1'-(2-methoxyethyl)-1-methyl-N-(2-phenoxyethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-carboxamide
CID 134806758
N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-3-methyl-4-propan-2-yloxybenzamide
CID 143134984
3-(difluoromethoxy)-4-methoxy-N-(3-phenoxypropyl)benzamide
CID 55739120
3,4-dimethoxy-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 3078820
3-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-propan-2-yloxybenzamide
CID 51181691
N-(3-cyclohexyloxypropyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 46613191
3-fluoro-4-methoxy-N-[3-(4-methoxyphenoxy)propyl]benzamide
CID 86836580

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide (CID 142895694) is 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide is COCCN1CCC(C(N)=O)(S(=O)c2ccc(OCCCNC(=O)c3ccc(OC(C)C)c(C)c3)cc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide?
The InChIKey is KLKFRYAGRNMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-21(2)38-26-11-6-23(20-22(26)3)27(33)31-14-5-18-37-24-7-9-25(10-8-24)39(35)29(28(30)34)12-15-32(16-13-29)17-19-36-4/h6-11,20-21H,5,12-19H2,1-4H3,(H2,30,34)(H,31,33).
What are the key properties of 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide?
1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide has a molecular weight of 559.73 g/mol, XLogP of 3.06, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide is sourced from PubChem (CID 142895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).