3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

C16H19N5OS — CID 84595563

IUPAC3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C16H19N5OS/c1-22-10-14-19-16(23-20-14)21-7-4-11(5-8-21)13-9-18-15-12(13)3-2-6-17-15/h2-3,6,9,11H,4-5,7-8,10H2,1H3,(H,17,18)
InChIKeyKJMOKVWOYPJHJZ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.94
Rot. Bonds4

About 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 84595563) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID84595563
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C16H19N5OS/c1-22-10-14-19-16(23-20-14)21-7-4-11(5-8-21)13-9-18-15-12(13)3-2-6-17-15/h2-3,6,9,11H,4-5,7-8,10H2,1H3,(H,17,18)
InChIKeyKJMOKVWOYPJHJZ-UHFFFAOYSA-N
XLogP2.94
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (CID 84595563) is 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is KJMOKVWOYPJHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-22-10-14-19-16(23-20-14)21-7-4-11(5-8-21)13-9-18-15-12(13)3-2-6-17-15/h2-3,6,9,11H,4-5,7-8,10H2,1H3,(H,17,18).
What are the key properties of 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 329.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 84595563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).