1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C22H18ClN3O3S — CID 54673098

IUPAC1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESOC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5ccc6c(c5)OCCO6)cc34)s2)CCC1
InChIInChI=1S/C22H18ClN3O3S/c23-14-10-24-20-13(19(14)18-11-25-21(30-18)22(27)4-1-5-22)9-15(26-20)12-2-3-16-17(8-12)29-7-6-28-16/h2-3,8-11,27H,1,4-7H2,(H,24,26)
InChIKeyNMHSFYIWQADWPC-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.15
Rot. Bonds3

About 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 54673098) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID54673098
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESOC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5ccc6c(c5)OCCO6)cc34)s2)CCC1
InChIInChI=1S/C22H18ClN3O3S/c23-14-10-24-20-13(19(14)18-11-25-21(30-18)22(27)4-1-5-22)9-15(26-20)12-2-3-16-17(8-12)29-7-6-28-16/h2-3,8-11,27H,1,4-7H2,(H,24,26)
InChIKeyNMHSFYIWQADWPC-UHFFFAOYSA-N
XLogP5.15
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 54673098) is 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is OC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5ccc6c(c5)OCCO6)cc34)s2)CCC1.
What is the InChIKey of 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is NMHSFYIWQADWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-14-10-24-20-13(19(14)18-11-25-21(30-18)22(27)4-1-5-22)9-15(26-20)12-2-3-16-17(8-12)29-7-6-28-16/h2-3,8-11,27H,1,4-7H2,(H,24,26).
What are the key properties of 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 439.92 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 54673098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).