N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide

C20H25F2NOS — CID 7737036

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25F2NOS/c1-12(20-8-13-4-14(9-20)6-15(5-13)10-20)23-19(24)11-25-16-2-3-17(21)18(22)7-16/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyQCRVLBZILSPDJQ-PGBBXINNSA-N
MW365.49 g/mol
LogP4.78
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide (PubChem CID 7737036) has the molecular formula C20H25F2NOS and a molecular weight of 365.49 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
PubChem CID7737036
Molecular FormulaC20H25F2NOS
Molecular Weight365.49 g/mol
Exact Mass365.16
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25F2NOS/c1-12(20-8-13-4-14(9-20)6-15(5-13)10-20)23-19(24)11-25-16-2-3-17(21)18(22)7-16/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyQCRVLBZILSPDJQ-PGBBXINNSA-N
XLogP4.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677
N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976587
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323930
N-[(1S)-1-(1-adamantyl)ethyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986308
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421019
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide (CID 7737036) is N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide is C[C@H](NC(=O)CSc1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The InChIKey is QCRVLBZILSPDJQ-PGBBXINNSA-N. The full InChI is InChI=1S/C20H25F2NOS/c1-12(20-8-13-4-14(9-20)6-15(5-13)10-20)23-19(24)11-25-16-2-3-17(21)18(22)7-16/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,24)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide has a molecular weight of 365.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 7737036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).