[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C22H30N4O2S — CID 90568719

IUPAC[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)[nH]n2)c1
InChIInChI=1S/C22H30N4O2S/c1-28-19-8-5-7-17(13-19)20-14-21(24-23-20)22(27)26-11-6-12-29-16-18(26)15-25-9-3-2-4-10-25/h5,7-8,13-14,18H,2-4,6,9-12,15-16H2,1H3,(H,23,24)
InChIKeyBZOXVTHSXHTSJC-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.52
Rot. Bonds5

About [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568719) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568719
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)[nH]n2)c1
InChIInChI=1S/C22H30N4O2S/c1-28-19-8-5-7-17(13-19)20-14-21(24-23-20)22(27)26-11-6-12-29-16-18(26)15-25-9-3-2-4-10-25/h5,7-8,13-14,18H,2-4,6,9-12,15-16H2,1H3,(H,23,24)
InChIKeyBZOXVTHSXHTSJC-UHFFFAOYSA-N
XLogP3.52
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568566
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90569291
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 97115765
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55956800
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 90568225
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
CID 71790527
ethyl 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 20918297

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568719) is [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)[nH]n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is BZOXVTHSXHTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-28-19-8-5-7-17(13-19)20-14-21(24-23-20)22(27)26-11-6-12-29-16-18(26)15-25-9-3-2-4-10-25/h5,7-8,13-14,18H,2-4,6,9-12,15-16H2,1H3,(H,23,24).
What are the key properties of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 414.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).