1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione

C21H23NO2S — CID 124670829

IUPAC1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCS[C@H](c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H23NO2S/c23-19(17-7-3-1-4-8-17)11-12-21(24)22-14-13-20(25-16-15-22)18-9-5-2-6-10-18/h1-10,20H,11-16H2/t20-/m0/s1
InChIKeyOWRQZZGMROFLNI-FQEVSTJZSA-N
MW353.49 g/mol
LogP4.36
Rot. Bonds5

About 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione

1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione (PubChem CID 124670829) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
PubChem CID124670829
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCS[C@H](c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H23NO2S/c23-19(17-7-3-1-4-8-17)11-12-21(24)22-14-13-20(25-16-15-22)18-9-5-2-6-10-18/h1-10,20H,11-16H2/t20-/m0/s1
InChIKeyOWRQZZGMROFLNI-FQEVSTJZSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
CID 73169000
1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 90629468
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
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
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
CID 90629483

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione?
The IUPAC name of 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione (CID 124670829) is 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione is O=C(CCC(=O)N1CCS[C@H](c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione?
The InChIKey is OWRQZZGMROFLNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23NO2S/c23-19(17-7-3-1-4-8-17)11-12-21(24)22-14-13-20(25-16-15-22)18-9-5-2-6-10-18/h1-10,20H,11-16H2/t20-/m0/s1.
What are the key properties of 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione?
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione has a molecular weight of 353.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione is sourced from PubChem (CID 124670829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).