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

C28H36N6O5S2 — CID 59285066

IUPAC(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
SMILESCOCCCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Nc2nc3ccc(OCCN4CCCC4)nc3s2)cc1
InChIInChI=1S/C28H36N6O5S2/c1-38-18-6-20-41(36,37)22-9-7-21(8-10-22)25(32-34-15-4-5-16-34)26(35)31-28-29-23-11-12-24(30-27(23)40-28)39-19-17-33-13-2-3-14-33/h7-12H,2-6,13-20H2,1H3,(H,29,31,35)/b32-25+
InChIKeyZXNDVEPDIONVPV-WGPBWIAQSA-N
MW600.77 g/mol
LogP3.41
Rot. Bonds13

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

(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 59285066) has the molecular formula C28H36N6O5S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-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-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
PubChem CID59285066
Molecular FormulaC28H36N6O5S2
Molecular Weight600.77 g/mol
Exact Mass600.22
IUPAC Name(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
SMILESCOCCCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Nc2nc3ccc(OCCN4CCCC4)nc3s2)cc1
InChIInChI=1S/C28H36N6O5S2/c1-38-18-6-20-41(36,37)22-9-7-21(8-10-22)25(32-34-15-4-5-16-34)26(35)31-28-29-23-11-12-24(30-27(23)40-28)39-19-17-33-13-2-3-14-33/h7-12H,2-6,13-20H2,1H3,(H,29,31,35)/b32-25+
InChIKeyZXNDVEPDIONVPV-WGPBWIAQSA-N
XLogP3.41
TPSA126.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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]-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-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide (CID 59285066) is (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-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-(3-methoxypropylsulfonyl)phenyl]-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-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide is COCCCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Nc2nc3ccc(OCCN4CCCC4)nc3s2)cc1.
What is the InChIKey of (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?
The InChIKey is ZXNDVEPDIONVPV-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H36N6O5S2/c1-38-18-6-20-41(36,37)22-9-7-21(8-10-22)25(32-34-15-4-5-16-34)26(35)31-28-29-23-11-12-24(30-27(23)40-28)39-19-17-33-13-2-3-14-33/h7-12H,2-6,13-20H2,1H3,(H,29,31,35)/b32-25+.
What are the key properties of (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?
(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 600.77 g/mol, XLogP of 3.41, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 59285066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).