(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one

C20H21NOS — CID 90629393

IUPAC(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H21NOS/c22-20(12-11-17-7-3-1-4-8-17)21-14-13-19(23-16-15-21)18-9-5-2-6-10-18/h1-12,19H,13-16H2/b12-11+
InChIKeyIZQGLCAETPMQLT-VAWYXSNFSA-N
MW323.46 g/mol
LogP4.41
Rot. Bonds3

About (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one

(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 90629393) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID90629393
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H21NOS/c22-20(12-11-17-7-3-1-4-8-17)21-14-13-19(23-16-15-21)18-9-5-2-6-10-18/h1-12,19H,13-16H2/b12-11+
InChIKeyIZQGLCAETPMQLT-VAWYXSNFSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 99884092
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
(E)-3-phenyl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71786847
1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
CID 73169000
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-3-(4-chlorophenyl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 90632321
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 90629468

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one (CID 90629393) is (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is IZQGLCAETPMQLT-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21NOS/c22-20(12-11-17-7-3-1-4-8-17)21-14-13-19(23-16-15-21)18-9-5-2-6-10-18/h1-12,19H,13-16H2/b12-11+.
What are the key properties of (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 323.46 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 90629393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).