N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

C13H16N6OS2 — CID 50976032

IUPACN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)c1cn2ccsc2n1
InChIInChI=1S/C13H16N6OS2/c1-3-19-9(2)16-17-13(19)21-6-4-14-11(20)10-8-18-5-7-22-12(18)15-10/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)
InChIKeySDKKPSDIJOOJKC-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.84
Rot. Bonds6

About N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (PubChem CID 50976032) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
PubChem CID50976032
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)c1cn2ccsc2n1
InChIInChI=1S/C13H16N6OS2/c1-3-19-9(2)16-17-13(19)21-6-4-14-11(20)10-8-18-5-7-22-12(18)15-10/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)
InChIKeySDKKPSDIJOOJKC-UHFFFAOYSA-N
XLogP1.84
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (CID 50976032) is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.
What is the SMILES notation for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The canonical SMILES for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is CCn1c(C)nnc1SCCNC(=O)c1cn2ccsc2n1.
What is the InChIKey of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The InChIKey is SDKKPSDIJOOJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-3-19-9(2)16-17-13(19)21-6-4-14-11(20)10-8-18-5-7-22-12(18)15-10/h5,7-8H,3-4,6H2,1-2H3,(H,14,20).
What are the key properties of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide has a molecular weight of 336.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 50976032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).