1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde

C19H20N6OS — CID 174524731

IUPAC1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3cccc(-c4nccs4)n3)nc2)CC1C=O
InChIInChI=1S/C19H20N6OS/c1-24-8-9-25(12-15(24)13-26)14-5-6-17(21-11-14)23-18-4-2-3-16(22-18)19-20-7-10-27-19/h2-7,10-11,13,15H,8-9,12H2,1H3,(H,21,22,23)
InChIKeyJQGIPVURCAJNJF-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.66
Rot. Bonds5

About 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde

1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde (PubChem CID 174524731) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde
PubChem CID174524731
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3cccc(-c4nccs4)n3)nc2)CC1C=O
InChIInChI=1S/C19H20N6OS/c1-24-8-9-25(12-15(24)13-26)14-5-6-17(21-11-14)23-18-4-2-3-16(22-18)19-20-7-10-27-19/h2-7,10-11,13,15H,8-9,12H2,1H3,(H,21,22,23)
InChIKeyJQGIPVURCAJNJF-UHFFFAOYSA-N
XLogP2.66
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde (CID 174524731) is 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde is CN1CCN(c2ccc(Nc3cccc(-c4nccs4)n3)nc2)CC1C=O.
What is the InChIKey of 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde?
The InChIKey is JQGIPVURCAJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-24-8-9-25(12-15(24)13-26)14-5-6-17(21-11-14)23-18-4-2-3-16(22-18)19-20-7-10-27-19/h2-7,10-11,13,15H,8-9,12H2,1H3,(H,21,22,23).
What are the key properties of 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde?
1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde has a molecular weight of 380.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174524731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).