1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C17H18N4OS — CID 122135861

IUPAC1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(-c3c[nH]c4ncccc34)cs2)C1
InChIInChI=1S/C17H18N4OS/c1-11(22)21-7-3-4-12(9-21)17-20-15(10-23-17)14-8-19-16-13(14)5-2-6-18-16/h2,5-6,8,10,12H,3-4,7,9H2,1H3,(H,18,19)
InChIKeyXMUKMKGXGYOTQN-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.41
Rot. Bonds2

About 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 122135861) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID122135861
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(-c3c[nH]c4ncccc34)cs2)C1
InChIInChI=1S/C17H18N4OS/c1-11(22)21-7-3-4-12(9-21)17-20-15(10-23-17)14-8-19-16-13(14)5-2-6-18-16/h2,5-6,8,10,12H,3-4,7,9H2,1H3,(H,18,19)
InChIKeyXMUKMKGXGYOTQN-UHFFFAOYSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 122146920
N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016829
1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016835
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]guanidine
CID 53269660
methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate
CID 167917290
tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid
CID 69315886
4-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 24992116
(1-methylpyrazol-3-yl)-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 164634122
1-[(3S)-3-[6-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95835868
pyrrolidin-1-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methanone
CID 58087868

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 122135861) is 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2nc(-c3c[nH]c4ncccc34)cs2)C1.
What is the InChIKey of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is XMUKMKGXGYOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11(22)21-7-3-4-12(9-21)17-20-15(10-23-17)14-8-19-16-13(14)5-2-6-18-16/h2,5-6,8,10,12H,3-4,7,9H2,1H3,(H,18,19).
What are the key properties of 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 326.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122135861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).