N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide

C21H27N3OS — CID 25350346

IUPACN-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide
SMILESC[C@@H](SCC(=O)NC1C2CC3CC(C2)CC1C3)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H27N3OS/c1-12(21-22-17-4-2-3-5-18(17)23-21)26-11-19(25)24-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-5,12-16,20H,6-11H2,1H3,(H,22,23)(H,24,25)/t12-,13?,14?,15?,16?,20?/m1/s1
InChIKeyWGZPRSSYSRVSFK-CSLWFGFPSA-N
MW369.53 g/mol
LogP4.30
Rot. Bonds5

About N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide

N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide (PubChem CID 25350346) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide
PubChem CID25350346
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide
SMILESC[C@@H](SCC(=O)NC1C2CC3CC(C2)CC1C3)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H27N3OS/c1-12(21-22-17-4-2-3-5-18(17)23-21)26-11-19(25)24-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-5,12-16,20H,6-11H2,1H3,(H,22,23)(H,24,25)/t12-,13?,14?,15?,16?,20?/m1/s1
InChIKeyWGZPRSSYSRVSFK-CSLWFGFPSA-N
XLogP4.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2-ethylcyclohexyl)acetamide
CID 78864043
3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86961027
N-[2-(aminomethyl)cyclohexyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119610093
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 112822452
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 17479561
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 51923975

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide?
The IUPAC name of N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide (CID 25350346) is N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide?
The canonical SMILES for N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide is C[C@@H](SCC(=O)NC1C2CC3CC(C2)CC1C3)c1nc2ccccc2[nH]1.
What is the InChIKey of N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide?
The InChIKey is WGZPRSSYSRVSFK-CSLWFGFPSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-12(21-22-17-4-2-3-5-18(17)23-21)26-11-19(25)24-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-5,12-16,20H,6-11H2,1H3,(H,22,23)(H,24,25)/t12-,13?,14?,15?,16?,20?/m1/s1.
What are the key properties of N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide?
N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide has a molecular weight of 369.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide is sourced from PubChem (CID 25350346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).