1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one

C25H26N6OS — CID 87812634

IUPAC1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCC(=O)CC5)ccn4)sc3n2)cc1
InChIInChI=1S/C25H26N6OS/c1-17-3-5-19(6-4-17)30(2)23-8-7-21-24(29-23)33-25(27-21)28-22-15-18(9-12-26-22)16-31-13-10-20(32)11-14-31/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,26,27,28)
InChIKeyQTJHERGOQLXVMM-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.07
Rot. Bonds6

About 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one

1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one (PubChem CID 87812634) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one
PubChem CID87812634
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCC(=O)CC5)ccn4)sc3n2)cc1
InChIInChI=1S/C25H26N6OS/c1-17-3-5-19(6-4-17)30(2)23-8-7-21-24(29-23)33-25(27-21)28-22-15-18(9-12-26-22)16-31-13-10-20(32)11-14-31/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,26,27,28)
InChIKeyQTJHERGOQLXVMM-UHFFFAOYSA-N
XLogP5.07
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one?
The IUPAC name of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one (CID 87812634) is 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one.
What is the SMILES notation for 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one?
The canonical SMILES for 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one is Cc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCC(=O)CC5)ccn4)sc3n2)cc1.
What is the InChIKey of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one?
The InChIKey is QTJHERGOQLXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-17-3-5-19(6-4-17)30(2)23-8-7-21-24(29-23)33-25(27-21)28-22-15-18(9-12-26-22)16-31-13-10-20(32)11-14-31/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one?
1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one has a molecular weight of 458.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one is sourced from PubChem (CID 87812634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).