2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide

C21H25N5O5S — CID 17024200

IUPAC2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
SMILESCc1cc(=O)oc2cc(NC(=O)CN3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)ccc12
InChIInChI=1S/C21H25N5O5S/c1-14-10-21(28)31-18-11-16(4-5-17(14)18)23-20(27)13-25-6-8-26(9-7-25)32(29,30)19-12-22-24(3)15(19)2/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,27)
InChIKeyYQCYSYVFGXELCX-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.09
Rot. Bonds5

About 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide

2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide (PubChem CID 17024200) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
PubChem CID17024200
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
SMILESCc1cc(=O)oc2cc(NC(=O)CN3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)ccc12
InChIInChI=1S/C21H25N5O5S/c1-14-10-21(28)31-18-11-16(4-5-17(14)18)23-20(27)13-25-6-8-26(9-7-25)32(29,30)19-12-22-24(3)15(19)2/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,27)
InChIKeyYQCYSYVFGXELCX-UHFFFAOYSA-N
XLogP1.09
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 17024466
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetamide
CID 17024228
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 19166972
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-propylpiperazine
CID 22772813
N-(4-methyl-2-oxochromen-7-yl)-3-(2-oxo-1-pyridinyl)propanamide
CID 172659008
2-[4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 19259576
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 3058824
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The IUPAC name of 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide (CID 17024200) is 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide.
What is the SMILES notation for 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The canonical SMILES for 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide is Cc1cc(=O)oc2cc(NC(=O)CN3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)ccc12.
What is the InChIKey of 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The InChIKey is YQCYSYVFGXELCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-14-10-21(28)31-18-11-16(4-5-17(14)18)23-20(27)13-25-6-8-26(9-7-25)32(29,30)19-12-22-24(3)15(19)2/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide?
2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide has a molecular weight of 459.53 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide is sourced from PubChem (CID 17024200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).