1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one

C26H30N8O2S — CID 166799294

IUPAC1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2csc(CN3CCCC3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H30N8O2S/c1-4-21(35)18-13-27-22(30-23-15-37-24(31-23)14-34-10-5-6-11-34)12-20(18)29-19-9-7-8-17(25(19)36-3)26-28-16-33(2)32-26/h7-9,12-13,15-16H,4-6,10-11,14H2,1-3H3,(H2,27,29,30)
InChIKeyNDBJUJYICXRMEB-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.02
Rot. Bonds10

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166799294) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one
PubChem CID166799294
Molecular FormulaC26H30N8O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC Name1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2csc(CN3CCCC3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H30N8O2S/c1-4-21(35)18-13-27-22(30-23-15-37-24(31-23)14-34-10-5-6-11-34)12-20(18)29-19-9-7-8-17(25(19)36-3)26-28-16-33(2)32-26/h7-9,12-13,15-16H,4-6,10-11,14H2,1-3H3,(H2,27,29,30)
InChIKeyNDBJUJYICXRMEB-UHFFFAOYSA-N
XLogP5.02
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one (CID 166799294) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2csc(CN3CCCC3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one?
The InChIKey is NDBJUJYICXRMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-4-21(35)18-13-27-22(30-23-15-37-24(31-23)14-34-10-5-6-11-34)12-20(18)29-19-9-7-8-17(25(19)36-3)26-28-16-33(2)32-26/h7-9,12-13,15-16H,4-6,10-11,14H2,1-3H3,(H2,27,29,30).
What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one?
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 518.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).