1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one

C20H23N5O2S — CID 172571886

IUPAC1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C(C)C)C1
InChIInChI=1S/C20H23N5O2S/c1-5-18(26)24-10-14(11-24)27-19-15-6-7-25(12(2)3)16(15)8-17(22-19)23-20-21-9-13(4)28-20/h5-9,12,14H,1,10-11H2,2-4H3,(H,21,22,23)
InChIKeyNVOAYWSROWXPQK-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.90
Rot. Bonds6

About 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 172571886) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID172571886
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C(C)C)C1
InChIInChI=1S/C20H23N5O2S/c1-5-18(26)24-10-14(11-24)27-19-15-6-7-25(12(2)3)16(15)8-17(22-19)23-20-21-9-13(4)28-20/h5-9,12,14H,1,10-11H2,2-4H3,(H,21,22,23)
InChIKeyNVOAYWSROWXPQK-UHFFFAOYSA-N
XLogP3.90
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 172571886) is 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C(C)C)C1.
What is the InChIKey of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is NVOAYWSROWXPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-5-18(26)24-10-14(11-24)27-19-15-6-7-25(12(2)3)16(15)8-17(22-19)23-20-21-9-13(4)28-20/h5-9,12,14H,1,10-11H2,2-4H3,(H,21,22,23).
What are the key properties of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 397.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).