1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C21H19N3O3S2 — CID 54674840

IUPAC1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCS(=O)(=O)c1cccc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)ccnc3[nH]2)c1
InChIInChI=1S/C21H19N3O3S2/c1-29(26,27)14-5-2-4-13(10-14)17-11-16-15(6-9-22-19(16)24-17)18-12-23-20(28-18)21(25)7-3-8-21/h2,4-6,9-12,25H,3,7-8H2,1H3,(H,22,24)
InChIKeyXNXWIOGKXKHFDX-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.13
Rot. Bonds4

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

1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 54674840) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID54674840
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCS(=O)(=O)c1cccc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)ccnc3[nH]2)c1
InChIInChI=1S/C21H19N3O3S2/c1-29(26,27)14-5-2-4-13(10-14)17-11-16-15(6-9-22-19(16)24-17)18-12-23-20(28-18)21(25)7-3-8-21/h2,4-6,9-12,25H,3,7-8H2,1H3,(H,22,24)
InChIKeyXNXWIOGKXKHFDX-UHFFFAOYSA-N
XLogP4.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 54674840) is 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is CS(=O)(=O)c1cccc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)ccnc3[nH]2)c1.
What is the InChIKey of 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is XNXWIOGKXKHFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-29(26,27)14-5-2-4-13(10-14)17-11-16-15(6-9-22-19(16)24-17)18-12-23-20(28-18)21(25)7-3-8-21/h2,4-6,9-12,25H,3,7-8H2,1H3,(H,22,24).
What are the key properties of 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 425.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 54674840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).