N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

C22H28N4O2S — CID 4811811

IUPACN-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21
InChIInChI=1S/C22H28N4O2S/c1-2-26-18-6-4-3-5-17(18)23-21(26)29-13-19(27)24-20(28)25-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H2,24,25,27,28)
InChIKeyGPCDFLCVZOVJNQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.94
Rot. Bonds5

About N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 4811811) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID4811811
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21
InChIInChI=1S/C22H28N4O2S/c1-2-26-18-6-4-3-5-17(18)23-21(26)29-13-19(27)24-20(28)25-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H2,24,25,27,28)
InChIKeyGPCDFLCVZOVJNQ-UHFFFAOYSA-N
XLogP3.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 17426421
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 4814186
N-(1-adamantylcarbamoyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 4811630
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
N-(1-adamantyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3299749
N-(1-adamantylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529209
N-(1-adamantylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866608
N-[(2S)-butan-2-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171399
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 110888361
N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (CID 4811811) is N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is GPCDFLCVZOVJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-2-26-18-6-4-3-5-17(18)23-21(26)29-13-19(27)24-20(28)25-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H2,24,25,27,28).
What are the key properties of N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 412.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4811811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).