4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide

C24H30Cl2FN5O2S — CID 144930019

IUPAC4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide
SMILESCNC(=O)CC1CCC(NC)CN1.Cn1ncc(Cl)c1-c1sc(C=O)cc1Cl.Fc1ccccc1
InChIInChI=1S/C9H6Cl2N2OS.C9H19N3O.C6H5F/c1-13-8(7(11)3-12-13)9-6(10)2-5(4-14)15-9;1-10-8-4-3-7(12-6-8)5-9(13)11-2;7-6-4-2-1-3-5-6/h2-4H,1H3;7-8,10,12H,3-6H2,1-2H3,(H,11,13);1-5H
InChIKeyDQLSUECUWVFXBE-UHFFFAOYSA-N
MW542.51 g/mol
LogP4.56
Rot. Bonds5

About 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide

4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide (PubChem CID 144930019) has the molecular formula C24H30Cl2FN5O2S and a molecular weight of 542.51 g/mol. Its IUPAC name is 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide.

Molecular Properties

Compound Name4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide
PubChem CID144930019
Molecular FormulaC24H30Cl2FN5O2S
Molecular Weight542.51 g/mol
Exact Mass541.15
IUPAC Name4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide
SMILESCNC(=O)CC1CCC(NC)CN1.Cn1ncc(Cl)c1-c1sc(C=O)cc1Cl.Fc1ccccc1
InChIInChI=1S/C9H6Cl2N2OS.C9H19N3O.C6H5F/c1-13-8(7(11)3-12-13)9-6(10)2-5(4-14)15-9;1-10-8-4-3-7(12-6-8)5-9(13)11-2;7-6-4-2-1-3-5-6/h2-4H,1H3;7-8,10,12H,3-6H2,1-2H3,(H,11,13);1-5H
InChIKeyDQLSUECUWVFXBE-UHFFFAOYSA-N
XLogP4.56
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide?
The IUPAC name of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide (CID 144930019) is 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide.
What is the SMILES notation for 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide?
The canonical SMILES for 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide is CNC(=O)CC1CCC(NC)CN1.Cn1ncc(Cl)c1-c1sc(C=O)cc1Cl.Fc1ccccc1.
What is the InChIKey of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide?
The InChIKey is DQLSUECUWVFXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS.C9H19N3O.C6H5F/c1-13-8(7(11)3-12-13)9-6(10)2-5(4-14)15-9;1-10-8-4-3-7(12-6-8)5-9(13)11-2;7-6-4-2-1-3-5-6/h2-4H,1H3;7-8,10,12H,3-6H2,1-2H3,(H,11,13);1-5H.
What are the key properties of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide?
4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide has a molecular weight of 542.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde;fluorobenzene;N-methyl-2-[5-(methylamino)piperidin-2-yl]acetamide is sourced from PubChem (CID 144930019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).