[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

C15H26N2OS — CID 97107331

IUPAC[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C15H26N2OS/c1-16(2)11-14-12-19-10-6-9-17(14)15(18)13-7-4-3-5-8-13/h3-4,13-14H,5-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyNUIPECUUPACDKA-ZIAGYGMSSA-N
MW282.45 g/mol
LogP2.24
Rot. Bonds3

About [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (PubChem CID 97107331) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
PubChem CID97107331
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C15H26N2OS/c1-16(2)11-14-12-19-10-6-9-17(14)15(18)13-7-4-3-5-8-13/h3-4,13-14H,5-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyNUIPECUUPACDKA-ZIAGYGMSSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (CID 97107331) is [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is CN(C)C[C@@H]1CSCCCN1C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The InChIKey is NUIPECUUPACDKA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-16(2)11-14-12-19-10-6-9-17(14)15(18)13-7-4-3-5-8-13/h3-4,13-14H,5-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone has a molecular weight of 282.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97107331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).