(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide

C15H26N2O2S — CID 98850598

IUPAC(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)CSC[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N(C)C
InChIInChI=1S/C15H26N2O2S/c1-10(15(19)17(2)3)16-14(18)9-20-8-13-7-11-4-5-12(13)6-11/h10-13H,4-9H2,1-3H3,(H,16,18)/t10-,11-,12-,13+/m0/s1
InChIKeyFYUFTHOIYKKDTR-ZDEQEGDKSA-N
MW298.45 g/mol
LogP1.75
Rot. Bonds6

About (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide

(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide (PubChem CID 98850598) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide
PubChem CID98850598
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)CSC[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N(C)C
InChIInChI=1S/C15H26N2O2S/c1-10(15(19)17(2)3)16-14(18)9-20-8-13-7-11-4-5-12(13)6-11/h10-13H,4-9H2,1-3H3,(H,16,18)/t10-,11-,12-,13+/m0/s1
InChIKeyFYUFTHOIYKKDTR-ZDEQEGDKSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide (CID 98850598) is (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide is C[C@H](NC(=O)CSC[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide?
The InChIKey is FYUFTHOIYKKDTR-ZDEQEGDKSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-10(15(19)17(2)3)16-14(18)9-20-8-13-7-11-4-5-12(13)6-11/h10-13H,4-9H2,1-3H3,(H,16,18)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide?
(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide has a molecular weight of 298.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 98850598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).