[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate

C20H23N3O4S — CID 108749731

IUPAC[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)c1
InChIInChI=1S/C20H23N3O4S/c1-12(2)9-18(25)23-8-7-16-17(11-23)28-20(21-16)22-19(26)14-5-4-6-15(10-14)27-13(3)24/h4-6,10,12H,7-9,11H2,1-3H3,(H,21,22,26)
InChIKeySNASFXLTWDCGQT-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.25
Rot. Bonds5

About [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate

[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate (PubChem CID 108749731) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate
PubChem CID108749731
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)c1
InChIInChI=1S/C20H23N3O4S/c1-12(2)9-18(25)23-8-7-16-17(11-23)28-20(21-16)22-19(26)14-5-4-6-15(10-14)27-13(3)24/h4-6,10,12H,7-9,11H2,1-3H3,(H,21,22,26)
InChIKeySNASFXLTWDCGQT-UHFFFAOYSA-N
XLogP3.25
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-3-carboxamide
CID 108749730
2-benzoyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749780
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(2-methylpropoxy)benzamide
CID 108725654
3,4,5-trimethoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749741
2-fluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749742
2-tert-butyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108749773
2,5-difluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108725651
N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108808858
2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 108749829
(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide
CID 108749807
4-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-oxobutanamide
CID 108725615
2-methoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 108725629

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate (CID 108749731) is [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)c1.
What is the InChIKey of [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is SNASFXLTWDCGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12(2)9-18(25)23-8-7-16-17(11-23)28-20(21-16)22-19(26)14-5-4-6-15(10-14)27-13(3)24/h4-6,10,12H,7-9,11H2,1-3H3,(H,21,22,26).
What are the key properties of [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate?
[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 401.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108749731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).