N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide

C22H25N3OS2 — CID 86934519

IUPACN-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide
SMILESCN(Cc1cccc(NC(=O)CCCSc2ccccc2)c1)Cc1cscn1
InChIInChI=1S/C22H25N3OS2/c1-25(15-20-16-27-17-23-20)14-18-7-5-8-19(13-18)24-22(26)11-6-12-28-21-9-3-2-4-10-21/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H,24,26)
InChIKeyOFIBHRREEDOFLX-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.29
Rot. Bonds10

About N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide

N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide (PubChem CID 86934519) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide
PubChem CID86934519
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC NameN-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide
SMILESCN(Cc1cccc(NC(=O)CCCSc2ccccc2)c1)Cc1cscn1
InChIInChI=1S/C22H25N3OS2/c1-25(15-20-16-27-17-23-20)14-18-7-5-8-19(13-18)24-22(26)11-6-12-28-21-9-3-2-4-10-21/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H,24,26)
InChIKeyOFIBHRREEDOFLX-UHFFFAOYSA-N
XLogP5.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 119133833
3-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-3-phenylpropanamide
CID 119883855
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
(2R)-2-amino-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883865
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
CID 86961330
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119032677
N-[3-(dimethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 4780433
8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 155964076
N'-methyl-N-phenyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 55087775
N-[(2R)-2-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]propyl]-2,2-diphenylacetamide
CID 26278030
5-chloro-N-[3-[(dimethylamino)methyl]phenyl]pentanamide
CID 43697963

Frequently Asked Questions

What is the IUPAC name of N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide (CID 86934519) is N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide is CN(Cc1cccc(NC(=O)CCCSc2ccccc2)c1)Cc1cscn1.
What is the InChIKey of N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide?
The InChIKey is OFIBHRREEDOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-25(15-20-16-27-17-23-20)14-18-7-5-8-19(13-18)24-22(26)11-6-12-28-21-9-3-2-4-10-21/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H,24,26).
What are the key properties of N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide?
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide has a molecular weight of 411.60 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 86934519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).