N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide

C22H20N4O4S — CID 91067292

IUPACN-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NC(Cc1cccnc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1
InChIInChI=1S/C22H20N4O4S/c27-17-11-30-18-5-7-26(20(17)18)22(29)16(8-13-2-1-6-23-10-13)25-21(28)14-3-4-19-15(9-14)24-12-31-19/h1-4,6,9-10,12,16,18,20H,5,7-8,11H2,(H,25,28)
InChIKeySTHKXZURTOZFPV-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.60
Rot. Bonds5

About N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide

N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 91067292) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
PubChem CID91067292
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NC(Cc1cccnc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1
InChIInChI=1S/C22H20N4O4S/c27-17-11-30-18-5-7-26(20(17)18)22(29)16(8-13-2-1-6-23-10-13)25-21(28)14-3-4-19-15(9-14)24-12-31-19/h1-4,6,9-10,12,16,18,20H,5,7-8,11H2,(H,25,28)
InChIKeySTHKXZURTOZFPV-UHFFFAOYSA-N
XLogP1.60
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 91227577
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 90708780
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]quinoline-6-carboxamide
CID 91444771
N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-phenylpropan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 91130262
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 91385443
4-(dimethylamino)-N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-phenylpropan-2-yl]benzamide
CID 69048928
N-[3-(4-fluorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69051158
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-4-pyridin-3-ylthiophene-2-carboxamide
CID 91054975
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049739
N-[3-(3-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049002
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 59791716

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide (CID 91067292) is N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide is O=C(NC(Cc1cccnc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1.
What is the InChIKey of N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is STHKXZURTOZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-17-11-30-18-5-7-26(20(17)18)22(29)16(8-13-2-1-6-23-10-13)25-21(28)14-3-4-19-15(9-14)24-12-31-19/h1-4,6,9-10,12,16,18,20H,5,7-8,11H2,(H,25,28).
What are the key properties of N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide?
N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 91067292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).