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

C27H34N6O6S2 — CID 59285138

IUPAC(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
SMILESCN(C)CCCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
InChIInChI=1S/C27H34N6O6S2/c1-32(2)11-3-14-39-23-9-8-22-26(29-23)40-27(28-22)30-25(34)24(31-33-12-16-37-17-13-33)19-4-6-20(7-5-19)41(35,36)21-10-15-38-18-21/h4-9,21H,3,10-18H2,1-2H3,(H,28,30,34)/b31-24+/t21-/m0/s1
InChIKeyBLEXIRQXGLJCSJ-LFUOZCIBSA-N
MW602.74 g/mol
LogP2.26
Rot. Bonds11

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

(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 59285138) has the molecular formula C27H34N6O6S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
PubChem CID59285138
Molecular FormulaC27H34N6O6S2
Molecular Weight602.74 g/mol
Exact Mass602.20
IUPAC Name(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
SMILESCN(C)CCCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
InChIInChI=1S/C27H34N6O6S2/c1-32(2)11-3-14-39-23-9-8-22-26(29-23)40-27(28-22)30-25(34)24(31-33-12-16-37-17-13-33)19-4-6-20(7-5-19)41(35,36)21-10-15-38-18-21/h4-9,21H,3,10-18H2,1-2H3,(H,28,30,34)/b31-24+/t21-/m0/s1
InChIKeyBLEXIRQXGLJCSJ-LFUOZCIBSA-N
XLogP2.26
TPSA135.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 52.26
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)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (CID 59285138) is (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is CN(C)CCCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.
What is the InChIKey of (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is BLEXIRQXGLJCSJ-LFUOZCIBSA-N. The full InChI is InChI=1S/C27H34N6O6S2/c1-32(2)11-3-14-39-23-9-8-22-26(29-23)40-27(28-22)30-25(34)24(31-33-12-16-37-17-13-33)19-4-6-20(7-5-19)41(35,36)21-10-15-38-18-21/h4-9,21H,3,10-18H2,1-2H3,(H,28,30,34)/b31-24+/t21-/m0/s1.
What are the key properties of (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 602.74 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 59285138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).