N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide

C22H30N2O3S — CID 51570177

IUPACN-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O3S/c1-27-19-4-2-18(3-5-19)24-21(26)13-28-12-20(25)23-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyXPRSNWBEERNFJU-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.70
Rot. Bonds8

About N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide

N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 51570177) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID51570177
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O3S/c1-27-19-4-2-18(3-5-19)24-21(26)13-28-12-20(25)23-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyXPRSNWBEERNFJU-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
CID 3694400
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
3-acetamido-N-(1-adamantylmethyl)-3-(4-methoxyphenyl)propanamide
CID 42887045
N-[2-(1-adamantyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 26878699
N-(1-adamantylmethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 46563293
N-(4-methoxyphenyl)-2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanylacetamide
CID 9457748
N-(furan-2-ylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 9458134
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide (CID 51570177) is N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide is COc1ccc(NC(=O)CSCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is XPRSNWBEERNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-27-19-4-2-18(3-5-19)24-21(26)13-28-12-20(25)23-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 402.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 51570177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).