N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C20H25N5OS2 — CID 42741460

IUPACN-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCN(C)CCNC(=O)CCCSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C20H25N5OS2/c1-24(2)13-12-21-18(26)11-7-15-28-20-23-22-19(17-10-6-14-27-17)25(20)16-8-4-3-5-9-16/h3-6,8-10,14H,7,11-13,15H2,1-2H3,(H,21,26)
InChIKeyFOTMKTXSDMUUIM-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.55
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 42741460) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID42741460
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCN(C)CCNC(=O)CCCSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C20H25N5OS2/c1-24(2)13-12-21-18(26)11-7-15-28-20-23-22-19(17-10-6-14-27-17)25(20)16-8-4-3-5-9-16/h3-6,8-10,14H,7,11-13,15H2,1-2H3,(H,21,26)
InChIKeyFOTMKTXSDMUUIM-UHFFFAOYSA-N
XLogP3.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
N-(1-phenylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741437
N-cyclopropyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741458
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7846546
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 3544760
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42742784
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one
CID 4798813

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 42741460) is N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CN(C)CCNC(=O)CCCSc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is FOTMKTXSDMUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-24(2)13-12-21-18(26)11-7-15-28-20-23-22-19(17-10-6-14-27-17)25(20)16-8-4-3-5-9-16/h3-6,8-10,14H,7,11-13,15H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 415.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 42741460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).