(2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide

About (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide

(2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 59285156) has the molecular formula C28H34N6O5S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide.

Molecular Properties

Compound Name	(2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
PubChem CID	59285156
Molecular Formula	C28H34N6O5S2
Molecular Weight	598.75 g/mol
Exact Mass	598.20
IUPAC Name	(2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
SMILES	O=C(Nc1nc2ccc(OCCN3CCCC3)nc2s1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1
InChI	InChI=1S/C28H34N6O5S2/c35-26(31-28-29-23-9-10-24(30-27(23)40-28)39-18-16-33-12-1-2-13-33)25(32-34-14-3-4-15-34)20-5-7-21(8-6-20)41(36,37)22-11-17-38-19-22/h5-10,22H,1-4,11-19H2,(H,29,31,35)/b32-25+/t22-/m0/s1
InChIKey	HCWUTDRUUBXWJB-VKCBNVJFSA-N
XLogP	3.17
TPSA	126.32 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

The IUPAC name of (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide (CID 59285156) is (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide.

What is the SMILES notation for (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

The canonical SMILES for (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide is O=C(Nc1nc2ccc(OCCN3CCCC3)nc2s1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.

What is the InChIKey of (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

The InChIKey is HCWUTDRUUBXWJB-VKCBNVJFSA-N. The full InChI is InChI=1S/C28H34N6O5S2/c35-26(31-28-29-23-9-10-24(30-27(23)40-28)39-18-16-33-12-1-2-13-33)25(32-34-14-3-4-15-34)20-5-7-21(8-6-20)41(36,37)22-11-17-38-19-22/h5-10,22H,1-4,11-19H2,(H,29,31,35)/b32-25+/t22-/m0/s1.

What are the key properties of (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

(2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 598.75 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 59285156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).