2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide

C27H32N2O3S — CID 26365297

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H32N2O3S/c1-32-22-8-6-18(7-9-22)16-28-26(31)23-4-2-3-5-24(23)33-17-25(30)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyVQZYJYRDEDXCIQ-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.80
Rot. Bonds8

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 26365297) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID26365297
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H32N2O3S/c1-32-22-8-6-18(7-9-22)16-28-26(31)23-4-2-3-5-24(23)33-17-25(30)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyVQZYJYRDEDXCIQ-UHFFFAOYSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365131
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
N-[(6-methoxynaphthalen-2-yl)methyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 41257208
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 55332495
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
CID 112817713

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide (CID 26365297) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is VQZYJYRDEDXCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-32-22-8-6-18(7-9-22)16-28-26(31)23-4-2-3-5-24(23)33-17-25(30)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 464.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 26365297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).