4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole

C20H25N5S — CID 165156446

IUPAC4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)cs1
InChIInChI=1S/C20H25N5S/c1-14-24-16(12-26-14)15-11-22-19-18(15)17(5-9-21-19)25-10-4-7-20(13-25)6-2-3-8-23-20/h5,9,11-12,23H,2-4,6-8,10,13H2,1H3,(H,21,22)
InChIKeyMTNVHSPMBTVPBO-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.11
Rot. Bonds2

About 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole

4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (PubChem CID 165156446) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
PubChem CID165156446
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)cs1
InChIInChI=1S/C20H25N5S/c1-14-24-16(12-26-14)15-11-22-19-18(15)17(5-9-21-19)25-10-4-7-20(13-25)6-2-3-8-23-20/h5,9,11-12,23H,2-4,6-8,10,13H2,1H3,(H,21,22)
InChIKeyMTNVHSPMBTVPBO-UHFFFAOYSA-N
XLogP4.11
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (CID 165156446) is 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)cs1.
What is the InChIKey of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is MTNVHSPMBTVPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-14-24-16(12-26-14)15-11-22-19-18(15)17(5-9-21-19)25-10-4-7-20(13-25)6-2-3-8-23-20/h5,9,11-12,23H,2-4,6-8,10,13H2,1H3,(H,21,22).
What are the key properties of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 367.52 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 165156446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).