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

C21H28N4O3S — CID 90569291

IUPAC[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCCSCC2CN2CCOCC2)[nH]n1
InChIInChI=1S/C21H28N4O3S/c1-27-20-6-3-2-5-17(20)18-13-19(23-22-18)21(26)25-7-4-12-29-15-16(25)14-24-8-10-28-11-9-24/h2-3,5-6,13,16H,4,7-12,14-15H2,1H3,(H,22,23)
InChIKeyURYQJGRMAFZXEK-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.37
Rot. Bonds5

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

[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90569291) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90569291
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCCSCC2CN2CCOCC2)[nH]n1
InChIInChI=1S/C21H28N4O3S/c1-27-20-6-3-2-5-17(20)18-13-19(23-22-18)21(26)25-7-4-12-29-15-16(25)14-24-8-10-28-11-9-24/h2-3,5-6,13,16H,4,7-12,14-15H2,1H3,(H,22,23)
InChIKeyURYQJGRMAFZXEK-UHFFFAOYSA-N
XLogP2.37
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568719
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
CID 90569112
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568566
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90569291) is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCCSCC2CN2CCOCC2)[nH]n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is URYQJGRMAFZXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-27-20-6-3-2-5-17(20)18-13-19(23-22-18)21(26)25-7-4-12-29-15-16(25)14-24-8-10-28-11-9-24/h2-3,5-6,13,16H,4,7-12,14-15H2,1H3,(H,22,23).
What are the key properties of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 416.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90569291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).