N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide

C18H27NO3S — CID 40880552

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1C=CS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NO3S/c1-12(19-17(20)7-13-2-3-23(21,22)11-13)18-8-14-4-15(9-18)6-16(5-14)10-18/h2-3,12-16H,4-11H2,1H3,(H,19,20)/t12-,13+,14?,15?,16?,18?/m1/s1
InChIKeyXZSHCIVCOWQZKO-LSZNHBMWSA-N
MW337.49 g/mol
LogP2.66
Rot. Bonds4

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide (PubChem CID 40880552) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
PubChem CID40880552
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1C=CS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NO3S/c1-12(19-17(20)7-13-2-3-23(21,22)11-13)18-8-14-4-15(9-18)6-16(5-14)10-18/h2-3,12-16H,4-11H2,1H3,(H,19,20)/t12-,13+,14?,15?,16?,18?/m1/s1
InChIKeyXZSHCIVCOWQZKO-LSZNHBMWSA-N
XLogP2.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide (CID 40880552) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide is C[C@@H](NC(=O)C[C@@H]1C=CS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The InChIKey is XZSHCIVCOWQZKO-LSZNHBMWSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-12(19-17(20)7-13-2-3-23(21,22)11-13)18-8-14-4-15(9-18)6-16(5-14)10-18/h2-3,12-16H,4-11H2,1H3,(H,19,20)/t12-,13+,14?,15?,16?,18?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide has a molecular weight of 337.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide is sourced from PubChem (CID 40880552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).