4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide

C24H37N5O4S — CID 178093617

IUPAC4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide
SMILESCCCCSN(C)c1ccc(C(=O)NCc2cn(CCOCCOCC(=O)C(C)C)nn2)cc1
InChIInChI=1S/C24H37N5O4S/c1-5-6-15-34-28(4)22-9-7-20(8-10-22)24(31)25-16-21-17-29(27-26-21)11-12-32-13-14-33-18-23(30)19(2)3/h7-10,17,19H,5-6,11-16,18H2,1-4H3,(H,25,31)
InChIKeyPBPXBWBEJGTTJX-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.35
Rot. Bonds17

About 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide

4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide (PubChem CID 178093617) has the molecular formula C24H37N5O4S and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide
PubChem CID178093617
Molecular FormulaC24H37N5O4S
Molecular Weight491.66 g/mol
Exact Mass491.26
IUPAC Name4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide
SMILESCCCCSN(C)c1ccc(C(=O)NCc2cn(CCOCCOCC(=O)C(C)C)nn2)cc1
InChIInChI=1S/C24H37N5O4S/c1-5-6-15-34-28(4)22-9-7-20(8-10-22)24(31)25-16-21-17-29(27-26-21)11-12-32-13-14-33-18-23(30)19(2)3/h7-10,17,19H,5-6,11-16,18H2,1-4H3,(H,25,31)
InChIKeyPBPXBWBEJGTTJX-UHFFFAOYSA-N
XLogP3.35
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[4-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]butane-1-sulfonamide
CID 178093626
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 178080688
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
CID 165086970
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
(Z)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420656
(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420731
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786

Frequently Asked Questions

What is the IUPAC name of 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide (CID 178093617) is 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide is CCCCSN(C)c1ccc(C(=O)NCc2cn(CCOCCOCC(=O)C(C)C)nn2)cc1.
What is the InChIKey of 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide?
The InChIKey is PBPXBWBEJGTTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O4S/c1-5-6-15-34-28(4)22-9-7-20(8-10-22)24(31)25-16-21-17-29(27-26-21)11-12-32-13-14-33-18-23(30)19(2)3/h7-10,17,19H,5-6,11-16,18H2,1-4H3,(H,25,31).
What are the key properties of 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide?
4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide has a molecular weight of 491.66 g/mol, XLogP of 3.35, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butylsulfanyl(methyl)amino]-N-[[1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 178093617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).