N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

C14H22N2OS2 — CID 2340917

IUPACN-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESC[C@H](NC(=O)CSC1=NCCS1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H22N2OS2/c1-9(12-7-10-2-3-11(12)6-10)16-13(17)8-19-14-15-4-5-18-14/h9-12H,2-8H2,1H3,(H,16,17)/t9-,10+,11-,12+/m0/s1
InChIKeyDHXVGYOOQPQHGD-WHOHXGKFSA-N
MW298.48 g/mol
LogP2.76
Rot. Bonds4

About N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 2340917) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID2340917
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC NameN-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESC[C@H](NC(=O)CSC1=NCCS1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H22N2OS2/c1-9(12-7-10-2-3-11(12)6-10)16-13(17)8-19-14-15-4-5-18-14/h9-12H,2-8H2,1H3,(H,16,17)/t9-,10+,11-,12+/m0/s1
InChIKeyDHXVGYOOQPQHGD-WHOHXGKFSA-N
XLogP2.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (CID 2340917) is N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is C[C@H](NC(=O)CSC1=NCCS1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is DHXVGYOOQPQHGD-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-9(12-7-10-2-3-11(12)6-10)16-13(17)8-19-14-15-4-5-18-14/h9-12H,2-8H2,1H3,(H,16,17)/t9-,10+,11-,12+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 298.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 2340917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).