N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C15H21N3O2S — CID 2361268

IUPACN-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nccc(=O)[nH]1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H21N3O2S/c1-9(12-7-10-2-3-11(12)6-10)17-14(20)8-21-15-16-5-4-13(19)18-15/h4-5,9-12H,2-3,6-8H2,1H3,(H,17,20)(H,16,18,19)/t9-,10-,11+,12-/m1/s1
InChIKeyHACWSAJBRRPZHS-WISYIIOYSA-N
MW307.42 g/mol
LogP1.80
Rot. Bonds5

About N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2361268) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2361268
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nccc(=O)[nH]1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H21N3O2S/c1-9(12-7-10-2-3-11(12)6-10)17-14(20)8-21-15-16-5-4-13(19)18-15/h4-5,9-12H,2-3,6-8H2,1H3,(H,17,20)(H,16,18,19)/t9-,10-,11+,12-/m1/s1
InChIKeyHACWSAJBRRPZHS-WISYIIOYSA-N
XLogP1.80
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 2361268) is N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@@H](NC(=O)CSc1nccc(=O)[nH]1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is HACWSAJBRRPZHS-WISYIIOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(12-7-10-2-3-11(12)6-10)17-14(20)8-21-15-16-5-4-13(19)18-15/h4-5,9-12H,2-3,6-8H2,1H3,(H,17,20)(H,16,18,19)/t9-,10-,11+,12-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 307.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2361268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).