[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

C22H20ClN3O3S — CID 99878546

IUPAC[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C22H20ClN3O3S/c23-16-4-2-1-3-15(16)21-7-8-26(9-10-30-21)22(27)18-12-17(24-25-18)14-5-6-19-20(11-14)29-13-28-19/h1-6,11-12,21H,7-10,13H2,(H,24,25)/t21-/m0/s1
InChIKeyMCAYTSVSYHPAFL-NRFANRHFSA-N
MW441.94 g/mol
LogP4.78
Rot. Bonds3

About [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 99878546) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID99878546
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C22H20ClN3O3S/c23-16-4-2-1-3-15(16)21-7-8-26(9-10-30-21)22(27)18-12-17(24-25-18)14-5-6-19-20(11-14)29-13-28-19/h1-6,11-12,21H,7-10,13H2,(H,24,25)/t21-/m0/s1
InChIKeyMCAYTSVSYHPAFL-NRFANRHFSA-N
XLogP4.78
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540518
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587815
(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632597
1-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 131702064
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162005
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 39448224

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (CID 99878546) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is MCAYTSVSYHPAFL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-16-4-2-1-3-15(16)21-7-8-26(9-10-30-21)22(27)18-12-17(24-25-18)14-5-6-19-20(11-14)29-13-28-19/h1-6,11-12,21H,7-10,13H2,(H,24,25)/t21-/m0/s1.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 441.94 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99878546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).