N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H21FN4O2S2 — CID 60517598

IUPACN-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(CCCOc1ccc(F)cc1)C(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C19H21FN4O2S2/c1-23(10-4-11-26-15-8-6-14(20)7-9-15)17(25)13-28-19-22-21-18(24(19)2)16-5-3-12-27-16/h3,5-9,12H,4,10-11,13H2,1-2H3
InChIKeyDCKUAEHNFXZYPB-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.70
Rot. Bonds9

About N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 60517598) has the molecular formula C19H21FN4O2S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID60517598
Molecular FormulaC19H21FN4O2S2
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC NameN-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(CCCOc1ccc(F)cc1)C(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C19H21FN4O2S2/c1-23(10-4-11-26-15-8-6-14(20)7-9-15)17(25)13-28-19-22-21-18(24(19)2)16-5-3-12-27-16/h3,5-9,12H,4,10-11,13H2,1-2H3
InChIKeyDCKUAEHNFXZYPB-UHFFFAOYSA-N
XLogP3.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24559270
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27942601
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
4-fluoro-N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439450
ethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enoate
CID 126809023
N-[3-(N-methylanilino)propyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34273704
1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51280542
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 55431025
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
2-(4-cyanophenyl)sulfanyl-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 60518308
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 60517598) is N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(CCCOc1ccc(F)cc1)C(=O)CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DCKUAEHNFXZYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S2/c1-23(10-4-11-26-15-8-6-14(20)7-9-15)17(25)13-28-19-22-21-18(24(19)2)16-5-3-12-27-16/h3,5-9,12H,4,10-11,13H2,1-2H3.
What are the key properties of N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 60517598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).