1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C24H29N5O3S — CID 172571884

About 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172571884) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172571884
• Molecular Formula: C24H29N5O3S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.20
• IUPAC Name: 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC2CCOCC2)C1
• InChI: InChI=1S/C24H29N5O3S/c1-3-22(30)29-8-4-18(15-29)32-23-19-5-9-28(14-17-6-10-31-11-7-17)20(19)12-21(26-23)27-24-25-13-16(2)33-24/h3,5,9,12-13,17-18H,1,4,6-8,10-11,14-15H2,2H3,(H,25,26,27)/t18-/m0/s1
• InChIKey: KXWVSIFWPOHTFD-SFHVURJKSA-N
• XLogP: 4.14
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 172571884) is 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC2CCOCC2)C1.

What is the InChIKey of 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KXWVSIFWPOHTFD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-3-22(30)29-8-4-18(15-29)32-23-19-5-9-28(14-17-6-10-31-11-7-17)20(19)12-21(26-23)27-24-25-13-16(2)33-24/h3,5,9,12-13,17-18H,1,4,6-8,10-11,14-15H2,2H3,(H,25,26,27)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 467.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-(oxan-4-ylmethyl)pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).