2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide

C20H29N5O2S — CID 155396509

IUPAC2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
SMILESCc1cc(C)cc(CC(=O)NS(=O)N(c2cnn(C)c2)C2CCCN(C)C2)c1
InChIInChI=1S/C20H29N5O2S/c1-15-8-16(2)10-17(9-15)11-20(26)22-28(27)25(19-12-21-24(4)14-19)18-6-5-7-23(3)13-18/h8-10,12,14,18H,5-7,11,13H2,1-4H3,(H,22,26)
InChIKeyRTQYVUCGPLUWBE-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.88
Rot. Bonds6

About 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide

2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide (PubChem CID 155396509) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
PubChem CID155396509
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
SMILESCc1cc(C)cc(CC(=O)NS(=O)N(c2cnn(C)c2)C2CCCN(C)C2)c1
InChIInChI=1S/C20H29N5O2S/c1-15-8-16(2)10-17(9-15)11-20(26)22-28(27)25(19-12-21-24(4)14-19)18-6-5-7-23(3)13-18/h8-10,12,14,18H,5-7,11,13H2,1-4H3,(H,22,26)
InChIKeyRTQYVUCGPLUWBE-UHFFFAOYSA-N
XLogP1.88
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide?
The IUPAC name of 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide (CID 155396509) is 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide is Cc1cc(C)cc(CC(=O)NS(=O)N(c2cnn(C)c2)C2CCCN(C)C2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide?
The InChIKey is RTQYVUCGPLUWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-15-8-16(2)10-17(9-15)11-20(26)22-28(27)25(19-12-21-24(4)14-19)18-6-5-7-23(3)13-18/h8-10,12,14,18H,5-7,11,13H2,1-4H3,(H,22,26).
What are the key properties of 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide?
2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide is sourced from PubChem (CID 155396509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).