S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate

C22H25N3O2S2 — CID 163270050

IUPACS-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate
SMILESO=C(CCCCCCSC(=O)CCc1ccccc1)Nc1nc2cccnc2s1
InChIInChI=1S/C22H25N3O2S2/c26-19(25-22-24-18-11-8-15-23-21(18)29-22)12-6-1-2-7-16-28-20(27)14-13-17-9-4-3-5-10-17/h3-5,8-11,15H,1-2,6-7,12-14,16H2,(H,24,25,26)
InChIKeyXRGGMJKPPPJBCQ-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.47
Rot. Bonds11

About S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate

S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate (PubChem CID 163270050) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate.

Molecular Properties

Compound NameS-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate
PubChem CID163270050
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameS-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate
SMILESO=C(CCCCCCSC(=O)CCc1ccccc1)Nc1nc2cccnc2s1
InChIInChI=1S/C22H25N3O2S2/c26-19(25-22-24-18-11-8-15-23-21(18)29-22)12-6-1-2-7-16-28-20(27)14-13-17-9-4-3-5-10-17/h3-5,8-11,15H,1-2,6-7,12-14,16H2,(H,24,25,26)
InChIKeyXRGGMJKPPPJBCQ-UHFFFAOYSA-N
XLogP5.47
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
CID 163270007
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate
CID 163270016
S-dodecyl 3-phenylpropanethioate
CID 11493723
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
N-(4-oxothieno[2,3-d][1,3]thiazin-2-yl)-4-phenylbutanamide
CID 71681203
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
N-(3-cyano-2-pyridinyl)-6-phenylhexanamide
CID 86616590
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(5-benzylsulfanyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 88549047
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783

Frequently Asked Questions

What is the IUPAC name of S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate?
The IUPAC name of S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate (CID 163270050) is S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate.
What is the SMILES notation for S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate?
The canonical SMILES for S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate is O=C(CCCCCCSC(=O)CCc1ccccc1)Nc1nc2cccnc2s1.
What is the InChIKey of S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate?
The InChIKey is XRGGMJKPPPJBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c26-19(25-22-24-18-11-8-15-23-21(18)29-22)12-6-1-2-7-16-28-20(27)14-13-17-9-4-3-5-10-17/h3-5,8-11,15H,1-2,6-7,12-14,16H2,(H,24,25,26).
What are the key properties of S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate?
S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate has a molecular weight of 427.60 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[7-oxo-7-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)heptyl] 3-phenylpropanethioate is sourced from PubChem (CID 163270050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).