1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one

C25H29N9O2S — CID 166799210

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166799210) has the molecular formula C25H29N9O2S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799210
• Molecular Formula: C25H29N9O2S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2nc(CN3CCCC3)ns2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C25H29N9O2S/c1-4-20(35)17-13-26-21(29-25-30-22(32-37-25)14-34-10-5-6-11-34)12-19(17)28-18-9-7-8-16(23(18)36-3)24-27-15-33(2)31-24/h7-9,12-13,15H,4-6,10-11,14H2,1-3H3,(H2,26,28,29,30,32)
• InChIKey: KAHMHKXNPMKUIQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-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-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one (CID 166799210) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-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-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-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-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2nc(CN3CCCC3)ns2)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-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is KAHMHKXNPMKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2S/c1-4-20(35)17-13-26-21(29-25-30-22(32-37-25)14-34-10-5-6-11-34)12-19(17)28-18-9-7-8-16(23(18)36-3)24-27-15-33(2)31-24/h7-9,12-13,15H,4-6,10-11,14H2,1-3H3,(H2,26,28,29,30,32).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 519.64 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).