N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide

C20H20N6OS — CID 166410015

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cn2c(-c3scnc3C)nc3ccccc32)N=N1
InChIInChI=1S/C20H20N6OS/c1-3-4-9-20(24-25-20)10-11-21-17(27)12-26-16-8-6-5-7-15(16)23-19(26)18-14(2)22-13-28-18/h1,5-8,13H,4,9-12H2,2H3,(H,21,27)
InChIKeyRJJVOZYTMXKEQT-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.55
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide (PubChem CID 166410015) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide
PubChem CID166410015
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cn2c(-c3scnc3C)nc3ccccc32)N=N1
InChIInChI=1S/C20H20N6OS/c1-3-4-9-20(24-25-20)10-11-21-17(27)12-26-16-8-6-5-7-15(16)23-19(26)18-14(2)22-13-28-18/h1,5-8,13H,4,9-12H2,2H3,(H,21,27)
InChIKeyRJJVOZYTMXKEQT-UHFFFAOYSA-N
XLogP3.55
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)acetamide
CID 166416747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 166409852
1-(2-methylpiperazin-1-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]ethanone;dihydrochloride
CID 119472696
N-(2-phenylethyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17408127
N-ethyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17032718
N-(2-acetamidoethyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 47131203
1-[4-(4-methoxyphenyl)-2-methylpyrrolidin-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]ethanone
CID 146126716
2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17033010
2-(2-methylbenzimidazol-1-yl)-N-(2-phenoxyethyl)acetamide
CID 51190450
N-[(4-methylphenyl)methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17489928
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridinyl)propanamide
CID 167941512
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-pyridin-2-yloxyphenoxy)acetamide
CID 166416421

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide (CID 166410015) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide is C#CCCC1(CCNC(=O)Cn2c(-c3scnc3C)nc3ccccc32)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide?
The InChIKey is RJJVOZYTMXKEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-3-4-9-20(24-25-20)10-11-21-17(27)12-26-16-8-6-5-7-15(16)23-19(26)18-14(2)22-13-28-18/h1,5-8,13H,4,9-12H2,2H3,(H,21,27).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide has a molecular weight of 392.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 166410015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).