[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone

C21H20ClN3OS — CID 99878644

IUPAC[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C21H20ClN3OS/c22-19-8-2-1-7-18(19)20-9-12-24(13-14-27-20)21(26)16-5-3-6-17(15-16)25-11-4-10-23-25/h1-8,10-11,15,20H,9,12-14H2/t20-/m0/s1
InChIKeyRJCXNBMGRUZTKY-FQEVSTJZSA-N
MW397.93 g/mol
LogP4.85
Rot. Bonds3

About [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone

[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone (PubChem CID 99878644) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
PubChem CID99878644
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C21H20ClN3OS/c22-19-8-2-1-7-18(19)20-9-12-24(13-14-27-20)21(26)16-5-3-6-17(15-16)25-11-4-10-23-25/h1-8,10-11,15,20H,9,12-14H2/t20-/m0/s1
InChIKeyRJCXNBMGRUZTKY-FQEVSTJZSA-N
XLogP4.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 70764717
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
(3-pyrazol-1-ylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70745005
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone (CID 99878644) is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone is O=C(c1cccc(-n2cccn2)c1)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
The InChIKey is RJCXNBMGRUZTKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-19-8-2-1-7-18(19)20-9-12-24(13-14-27-20)21(26)16-5-3-6-17(15-16)25-11-4-10-23-25/h1-8,10-11,15,20H,9,12-14H2/t20-/m0/s1.
What are the key properties of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone has a molecular weight of 397.93 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 99878644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).