[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C20H21N3O2S2 — CID 90632819

IUPAC[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCSC(c3cccs3)CC2)[nH]n1
InChIInChI=1S/C20H21N3O2S2/c1-25-17-6-3-2-5-14(17)15-13-16(22-21-15)20(24)23-9-8-19(27-12-10-23)18-7-4-11-26-18/h2-7,11,13,19H,8-10,12H2,1H3,(H,21,22)
InChIKeyIURAFUXHPWFFBC-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.47
Rot. Bonds4

About [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632819) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632819
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCSC(c3cccs3)CC2)[nH]n1
InChIInChI=1S/C20H21N3O2S2/c1-25-17-6-3-2-5-14(17)15-13-16(22-21-15)20(24)23-9-8-19(27-12-10-23)18-7-4-11-26-18/h2-7,11,13,19H,8-10,12H2,1H3,(H,21,22)
InChIKeyIURAFUXHPWFFBC-UHFFFAOYSA-N
XLogP4.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632597
(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632669
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590219
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629471
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632581
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161428
4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628763
4-cyclopentyl-5-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121115004
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 29029295
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126440128

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632819) is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is COc1ccccc1-c1cc(C(=O)N2CCSC(c3cccs3)CC2)[nH]n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is IURAFUXHPWFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-25-17-6-3-2-5-14(17)15-13-16(22-21-15)20(24)23-9-8-19(27-12-10-23)18-7-4-11-26-18/h2-7,11,13,19H,8-10,12H2,1H3,(H,21,22).
What are the key properties of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 399.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).