1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one

C16H21NOS — CID 73169000

IUPAC1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C16H21NOS/c1-2-3-9-16(18)17-11-10-15(19-13-12-17)14-7-5-4-6-8-14/h2,4-8,15H,1,3,9-13H2
InChIKeyGZBXWUITUAPOGT-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.66
Rot. Bonds4

About 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one

1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one (PubChem CID 73169000) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
PubChem CID73169000
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C16H21NOS/c1-2-3-9-16(18)17-11-10-15(19-13-12-17)14-7-5-4-6-8-14/h2,4-8,15H,1,3,9-13H2
InChIKeyGZBXWUITUAPOGT-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 90629468
3-[2-oxo-2-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 99884162
2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629497
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782

Frequently Asked Questions

What is the IUPAC name of 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one?
The IUPAC name of 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one (CID 73169000) is 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one?
The canonical SMILES for 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one is C=CCCC(=O)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one?
The InChIKey is GZBXWUITUAPOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-2-3-9-16(18)17-11-10-15(19-13-12-17)14-7-5-4-6-8-14/h2,4-8,15H,1,3,9-13H2.
What are the key properties of 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one?
1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one has a molecular weight of 275.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one is sourced from PubChem (CID 73169000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).