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

C28H36N6O6S2 — CID 59285052

IUPAC(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESCOCCCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Nc2nc3ccc(OCCN4CCCC4)nc3s2)cc1
InChIInChI=1S/C28H36N6O6S2/c1-38-16-4-20-42(36,37)22-7-5-21(6-8-22)25(32-34-14-17-39-18-15-34)26(35)31-28-29-23-9-10-24(30-27(23)41-28)40-19-13-33-11-2-3-12-33/h5-10H,2-4,11-20H2,1H3,(H,29,31,35)/b32-25+
InChIKeyYQPRAJCXCMCMBA-WGPBWIAQSA-N
MW616.77 g/mol
LogP2.65
Rot. Bonds13

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

(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 59285052) has the molecular formula C28H36N6O6S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

Compound Name(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
PubChem CID59285052
Molecular FormulaC28H36N6O6S2
Molecular Weight616.77 g/mol
Exact Mass616.21
IUPAC Name(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILESCOCCCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Nc2nc3ccc(OCCN4CCCC4)nc3s2)cc1
InChIInChI=1S/C28H36N6O6S2/c1-38-16-4-20-42(36,37)22-7-5-21(6-8-22)25(32-34-14-17-39-18-15-34)26(35)31-28-29-23-9-10-24(30-27(23)41-28)40-19-13-33-11-2-3-12-33/h5-10H,2-4,11-20H2,1H3,(H,29,31,35)/b32-25+
InChIKeyYQPRAJCXCMCMBA-WGPBWIAQSA-N
XLogP2.65
TPSA135.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The IUPAC name of (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 59285052) is (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.
What is the SMILES notation for (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The canonical SMILES for (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is COCCCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Nc2nc3ccc(OCCN4CCCC4)nc3s2)cc1.
What is the InChIKey of (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
The InChIKey is YQPRAJCXCMCMBA-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H36N6O6S2/c1-38-16-4-20-42(36,37)22-7-5-21(6-8-22)25(32-34-14-17-39-18-15-34)26(35)31-28-29-23-9-10-24(30-27(23)41-28)40-19-13-33-11-2-3-12-33/h5-10H,2-4,11-20H2,1H3,(H,29,31,35)/b32-25+.
What are the key properties of (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?
(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 616.77 g/mol, XLogP of 2.65, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 59285052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).