2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide

C23H38N2O4S — CID 78827698

IUPAC2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(CC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H38N2O4S/c1-24(16-23-10-17-7-18(11-23)9-19(8-17)12-23)14-22(26)25(13-21-3-2-5-29-21)20-4-6-30(27,28)15-20/h17-21H,2-16H2,1H3
InChIKeyNNEXIZRKLKSXGV-UHFFFAOYSA-N
MW438.63 g/mol
LogP2.33
Rot. Bonds7

About 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide

2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 78827698) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID78827698
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Name2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(CC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H38N2O4S/c1-24(16-23-10-17-7-18(11-23)9-19(8-17)12-23)14-22(26)25(13-21-3-2-5-29-21)20-4-6-30(27,28)15-20/h17-21H,2-16H2,1H3
InChIKeyNNEXIZRKLKSXGV-UHFFFAOYSA-N
XLogP2.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
cis-(1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119750
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825156
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409815
2-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409841
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 60500255
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3R)-3-methylpiperidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124740920
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409917

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 78827698) is 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide is CN(CC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NNEXIZRKLKSXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-24(16-23-10-17-7-18(11-23)9-19(8-17)12-23)14-22(26)25(13-21-3-2-5-29-21)20-4-6-30(27,28)15-20/h17-21H,2-16H2,1H3.
What are the key properties of 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 438.63 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 78827698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).