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

C21H25N5O2S — CID 172571912

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

1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 172571912) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 172571912
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H]1COc1nc(Nc2ncc(C)s2)cc2c1ccn2C(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-5-19(27)26-8-6-15(26)12-28-20-16-7-9-25(13(2)3)17(16)10-18(23-20)24-21-22-11-14(4)29-21/h5,7,9-11,13,15H,1,6,8,12H2,2-4H3,(H,22,23,24)/t15-/m0/s1
• InChIKey: JVZVWBIWAKVQNX-HNNXBMFYSA-N
• XLogP: 4.29
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one (CID 172571912) is 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]1COc1nc(Nc2ncc(C)s2)cc2c1ccn2C(C)C.

What is the InChIKey of 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is JVZVWBIWAKVQNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-5-19(27)26-8-6-15(26)12-28-20-16-7-9-25(13(2)3)17(16)10-18(23-20)24-21-22-11-14(4)29-21/h5,7,9-11,13,15H,1,6,8,12H2,2-4H3,(H,22,23,24)/t15-/m0/s1.

What are the key properties of 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 411.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).