N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C13H13N5OS3 — CID 70756855

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCc1nc(SCCNC(=O)c2csc(-c3cccs3)n2)n[nH]1
InChIInChI=1S/C13H13N5OS3/c1-8-15-13(18-17-8)21-6-4-14-11(19)9-7-22-12(16-9)10-3-2-5-20-10/h2-3,5,7H,4,6H2,1H3,(H,14,19)(H,15,17,18)
InChIKeyZFFULBWERUWGOC-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.82
Rot. Bonds6

About N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 70756855) has the molecular formula C13H13N5OS3 and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID70756855
Molecular FormulaC13H13N5OS3
Molecular Weight351.48 g/mol
Exact Mass351.03
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCc1nc(SCCNC(=O)c2csc(-c3cccs3)n2)n[nH]1
InChIInChI=1S/C13H13N5OS3/c1-8-15-13(18-17-8)21-6-4-14-11(19)9-7-22-12(16-9)10-3-2-5-20-10/h2-3,5,7H,4,6H2,1H3,(H,14,19)(H,15,17,18)
InChIKeyZFFULBWERUWGOC-UHFFFAOYSA-N
XLogP2.82
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.82
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

N-(2-benzamidoethyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 55536744
N-(2-amino-2-methylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119630453
ethyl 4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanoate
CID 37258646
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72894692
N-[2-(1H-imidazol-2-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 115620129
1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 100774434
N-[(2-methylpropan-2-yl)oxy]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 82723620
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 121169579
N-[3-(2-oxoazepan-1-yl)propyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 46537541
N-(2-methylbutan-2-yl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 46554707
N-(3-amino-2-hydroxy-3-oxopropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 107260979
N-(5-fluoro-2-methylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9045051

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 70756855) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is Cc1nc(SCCNC(=O)c2csc(-c3cccs3)n2)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ZFFULBWERUWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS3/c1-8-15-13(18-17-8)21-6-4-14-11(19)9-7-22-12(16-9)10-3-2-5-20-10/h2-3,5,7H,4,6H2,1H3,(H,14,19)(H,15,17,18).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70756855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).