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

C28H34N6O6S2 — CID 59285106

IUPAC(2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESO=C(Nc1nc2ccc(OCCN3CCCC3)nc2s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1
InChIInChI=1S/C28H34N6O6S2/c35-26(31-28-29-23-7-8-24(30-27(23)41-28)40-18-12-33-10-1-2-11-33)25(32-34-13-16-38-17-14-34)20-3-5-21(6-4-20)42(36,37)22-9-15-39-19-22/h3-8,22H,1-2,9-19H2,(H,29,31,35)/b32-25+/t22-/m0/s1
InChIKeyLXIZVANVWQWLEG-VKCBNVJFSA-N
MW614.75 g/mol
LogP2.40
Rot. Bonds10

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

(2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 59285106) has the molecular formula C28H34N6O6S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

Compound Name(2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
PubChem CID59285106
Molecular FormulaC28H34N6O6S2
Molecular Weight614.75 g/mol
Exact Mass614.20
IUPAC Name(2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESO=C(Nc1nc2ccc(OCCN3CCCC3)nc2s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1
InChIInChI=1S/C28H34N6O6S2/c35-26(31-28-29-23-7-8-24(30-27(23)41-28)40-18-12-33-10-1-2-11-33)25(32-34-13-16-38-17-14-34)20-3-5-21(6-4-20)42(36,37)22-9-15-39-19-22/h3-8,22H,1-2,9-19H2,(H,29,31,35)/b32-25+/t22-/m0/s1
InChIKeyLXIZVANVWQWLEG-VKCBNVJFSA-N
XLogP2.40
TPSA135.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The IUPAC name of (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 59285106) is (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.
What is the SMILES notation for (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The canonical SMILES for (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is O=C(Nc1nc2ccc(OCCN3CCCC3)nc2s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.
What is the InChIKey of (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The InChIKey is LXIZVANVWQWLEG-VKCBNVJFSA-N. The full InChI is InChI=1S/C28H34N6O6S2/c35-26(31-28-29-23-7-8-24(30-27(23)41-28)40-18-12-33-10-1-2-11-33)25(32-34-13-16-38-17-14-34)20-3-5-21(6-4-20)42(36,37)22-9-15-39-19-22/h3-8,22H,1-2,9-19H2,(H,29,31,35)/b32-25+/t22-/m0/s1.
What are the key properties of (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
(2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 614.75 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 59285106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).