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

C17H28N2O2S — CID 97105367

IUPAC[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCCSC[C@H]1CN1CCOCC1
InChIInChI=1S/C17H28N2O2S/c20-17(15-5-2-1-3-6-15)19-7-4-12-22-14-16(19)13-18-8-10-21-11-9-18/h1-2,15-16H,3-14H2/t15-,16-/m1/s1
InChIKeyIFMKHKSHBZIVMC-HZPDHXFCSA-N
MW324.49 g/mol
LogP2.01
Rot. Bonds3

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

[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 97105367) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID97105367
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCCSC[C@H]1CN1CCOCC1
InChIInChI=1S/C17H28N2O2S/c20-17(15-5-2-1-3-6-15)19-7-4-12-22-14-16(19)13-18-8-10-21-11-9-18/h1-2,15-16H,3-14H2/t15-,16-/m1/s1
InChIKeyIFMKHKSHBZIVMC-HZPDHXFCSA-N
XLogP2.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 97105367) is [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C([C@@H]1CC=CCC1)N1CCCSC[C@H]1CN1CCOCC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is IFMKHKSHBZIVMC-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N2O2S/c20-17(15-5-2-1-3-6-15)19-7-4-12-22-14-16(19)13-18-8-10-21-11-9-18/h1-2,15-16H,3-14H2/t15-,16-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 324.49 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97105367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).