[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone

C18H23N3O2S — CID 99842601

IUPAC[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccccc1-n1ncc(C(=O)N2CCSCC[C@@H]2C)c1C
InChIInChI=1S/C18H23N3O2S/c1-13-8-10-24-11-9-20(13)18(22)15-12-19-21(14(15)2)16-6-4-5-7-17(16)23-3/h4-7,12-13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyYEPRKBFXRFGYTK-ZDUSSCGKSA-N
MW345.47 g/mol
LogP3.16
Rot. Bonds3

About [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone

[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99842601) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone
PubChem CID99842601
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccccc1-n1ncc(C(=O)N2CCSCC[C@@H]2C)c1C
InChIInChI=1S/C18H23N3O2S/c1-13-8-10-24-11-9-20(13)18(22)15-12-19-21(14(15)2)16-6-4-5-7-17(16)23-3/h4-7,12-13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyYEPRKBFXRFGYTK-ZDUSSCGKSA-N
XLogP3.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 124690290
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 124691927
(5-methyl-1-phenylpyrazol-4-yl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330725
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 122330091
(5-methyl-1-phenylpyrazol-4-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472417
[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]methanone
CID 138031620
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 26342975
(1,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51309191
[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 45166845
1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
CID 56788134
(2R)-1-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370990
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
CID 2810787

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone (CID 99842601) is [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone is COc1ccccc1-n1ncc(C(=O)N2CCSCC[C@@H]2C)c1C.
What is the InChIKey of [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is YEPRKBFXRFGYTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-8-10-24-11-9-20(13)18(22)15-12-19-21(14(15)2)16-6-4-5-7-17(16)23-3/h4-7,12-13H,8-11H2,1-3H3/t13-/m0/s1.
What are the key properties of [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone?
[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-[(5S)-5-methyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99842601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).