N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C22H29N5OS — CID 7661042

IUPACN-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N5OS/c1-14-4-3-5-15(2)20(14)27-21(24-25-26-27)29-12-19(28)23-13-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3,(H,23,28)
InChIKeyFBVSSLWCEFGEPW-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.70
Rot. Bonds6

About N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 7661042) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID7661042
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N5OS/c1-14-4-3-5-15(2)20(14)27-21(24-25-26-27)29-12-19(28)23-13-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3,(H,23,28)
InChIKeyFBVSSLWCEFGEPW-UHFFFAOYSA-N
XLogP3.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantylmethyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8860480
N-(1-adamantylmethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7856080
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8923728
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
N-[(1S)-1-cyclopropylethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917176
N-(1-adamantylmethyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 27094172
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7660850
N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917136
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11907546

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 7661042) is N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is FBVSSLWCEFGEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-14-4-3-5-15(2)20(14)27-21(24-25-26-27)29-12-19(28)23-13-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3,(H,23,28).
What are the key properties of N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 411.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 7661042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).