1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde

C19H19ClN6OS — CID 174524714

IUPAC1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3cccc(-c4ncc(Cl)s4)n3)nc2)C(C=O)C1
InChIInChI=1S/C19H19ClN6OS/c1-25-7-8-26(14(11-25)12-27)13-5-6-17(21-9-13)24-18-4-2-3-15(23-18)19-22-10-16(20)28-19/h2-6,9-10,12,14H,7-8,11H2,1H3,(H,21,23,24)
InChIKeyXUGANKSURNRCON-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.32
Rot. Bonds5

About 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde

1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde (PubChem CID 174524714) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde
PubChem CID174524714
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3cccc(-c4ncc(Cl)s4)n3)nc2)C(C=O)C1
InChIInChI=1S/C19H19ClN6OS/c1-25-7-8-26(14(11-25)12-27)13-5-6-17(21-9-13)24-18-4-2-3-15(23-18)19-22-10-16(20)28-19/h2-6,9-10,12,14H,7-8,11H2,1H3,(H,21,23,24)
InChIKeyXUGANKSURNRCON-UHFFFAOYSA-N
XLogP3.32
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.32
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-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde?
The IUPAC name of 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde (CID 174524714) is 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde.
What is the SMILES notation for 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde?
The canonical SMILES for 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde is CN1CCN(c2ccc(Nc3cccc(-c4ncc(Cl)s4)n3)nc2)C(C=O)C1.
What is the InChIKey of 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde?
The InChIKey is XUGANKSURNRCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c1-25-7-8-26(14(11-25)12-27)13-5-6-17(21-9-13)24-18-4-2-3-15(23-18)19-22-10-16(20)28-19/h2-6,9-10,12,14H,7-8,11H2,1H3,(H,21,23,24).
What are the key properties of 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde?
1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde has a molecular weight of 414.92 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(5-chloro-1,3-thiazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]-4-methylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174524714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).