1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone

C21H29N5O2S — CID 25348298

IUPAC1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)n[nH]2)s1
InChIInChI=1S/C21H29N5O2S/c1-16-6-7-19(29-16)17-14-18(23-22-17)21(28)26-12-10-24(11-13-26)15-20(27)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13,15H2,1H3,(H,22,23)
InChIKeyDZSDXJVFGGMONH-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.61
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 25348298) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID25348298
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)n[nH]2)s1
InChIInChI=1S/C21H29N5O2S/c1-16-6-7-19(29-16)17-14-18(23-22-17)21(28)26-12-10-24(11-13-26)15-20(27)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13,15H2,1H3,(H,22,23)
InChIKeyDZSDXJVFGGMONH-UHFFFAOYSA-N
XLogP2.61
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87021241
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2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870643
[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 26231537
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 30836006
2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
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(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 70715252
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CID 95725668
[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
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(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
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CID 72929172
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CID 97123063

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone (CID 25348298) is 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone is Cc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)n[nH]2)s1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is DZSDXJVFGGMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-16-6-7-19(29-16)17-14-18(23-22-17)21(28)26-12-10-24(11-13-26)15-20(27)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13,15H2,1H3,(H,22,23).
What are the key properties of 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25348298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).