N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide

C21H22N6OS2 — CID 56562225

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
SMILESCCn1c(CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)n[nH]c1=S
InChIInChI=1S/C21H22N6OS2/c1-2-27-19(24-25-21(27)29)10-11-22-20(28)15-6-8-17(9-7-15)30-14-16-13-26-12-4-3-5-18(26)23-16/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,28)(H,25,29)
InChIKeyCTNMFBQSWIIOBK-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.87
Rot. Bonds8

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide (PubChem CID 56562225) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
PubChem CID56562225
Molecular FormulaC21H22N6OS2
Molecular Weight438.58 g/mol
Exact Mass438.13
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
SMILESCCn1c(CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)n[nH]c1=S
InChIInChI=1S/C21H22N6OS2/c1-2-27-19(24-25-21(27)29)10-11-22-20(28)15-6-8-17(9-7-15)30-14-16-13-26-12-4-3-5-18(26)23-16/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,28)(H,25,29)
InChIKeyCTNMFBQSWIIOBK-UHFFFAOYSA-N
XLogP3.87
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 31842029
2-chloro-N-[2-[[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]amino]ethyl]benzamide
CID 35696945
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-methylbenzamide
CID 51335280
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-(3-propan-2-yloxypropyl)benzamide
CID 35823533
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-prop-2-enylbenzamide
CID 31765000
N-(2-amino-2-ethylbutyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide;dihydrochloride
CID 119642980
N-[(2-fluorophenyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 32742009
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 46516372
N-[(2-ethoxy-4-pyridinyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 55707737
4-fluoro-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)benzamide
CID 25429046
N-(4-acetamidophenyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 31702330
N-ethyl-3-[[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]amino]benzamide
CID 46514327

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide (CID 56562225) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide is CCn1c(CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
The InChIKey is CTNMFBQSWIIOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c1-2-27-19(24-25-21(27)29)10-11-22-20(28)15-6-8-17(9-7-15)30-14-16-13-26-12-4-3-5-18(26)23-16/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,28)(H,25,29).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide has a molecular weight of 438.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 56562225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).