(3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone

C21H21N3OS — CID 99878308

IUPAC(3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C21H21N3OS/c25-21(19-15-18(22-23-19)16-7-3-1-4-8-16)24-12-11-20(26-14-13-24)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,23)/t20-/m0/s1
InChIKeyFHRJIRIYJMFAOR-FQEVSTJZSA-N
MW363.49 g/mol
LogP4.40
Rot. Bonds3

About (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone

(3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99878308) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID99878308
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C21H21N3OS/c25-21(19-15-18(22-23-19)16-7-3-1-4-8-16)24-12-11-20(26-14-13-24)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,23)/t20-/m0/s1
InChIKeyFHRJIRIYJMFAOR-FQEVSTJZSA-N
XLogP4.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 99878308) is (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is FHRJIRIYJMFAOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-21(19-15-18(22-23-19)16-7-3-1-4-8-16)24-12-11-20(26-14-13-24)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,23)/t20-/m0/s1.
What are the key properties of (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
(3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 363.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1H-pyrazol-5-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99878308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).