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

C22H20N4O4S — CID 91227577

IUPACN-[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
SMILESO=C(NC(Cc1ccncc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1
InChIInChI=1S/C22H20N4O4S/c27-17-11-30-18-5-8-26(20(17)18)22(29)16(9-13-3-6-23-7-4-13)25-21(28)14-1-2-19-15(10-14)24-12-31-19/h1-4,6-7,10,12,16,18,20H,5,8-9,11H2,(H,25,28)
InChIKeyZYQQAIZYVQDJTM-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-4-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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 91227577) 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-4-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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
PubChem CID91227577
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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(NC(Cc1ccncc1)C(=O)N1CCC2OCC(=O)C21)c1ccc2scnc2c1
InChIInChI=1S/C22H20N4O4S/c27-17-11-30-18-5-8-26(20(17)18)22(29)16(9-13-3-6-23-7-4-13)25-21(28)14-1-2-19-15(10-14)24-12-31-19/h1-4,6-7,10,12,16,18,20H,5,8-9,11H2,(H,25,28)
InChIKeyZYQQAIZYVQDJTM-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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide with MolForge

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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-4-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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide (CID 91227577) is 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.
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-4-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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide is O=C(NC(Cc1ccncc1)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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is ZYQQAIZYVQDJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-17-11-30-18-5-8-26(20(17)18)22(29)16(9-13-3-6-23-7-4-13)25-21(28)14-1-2-19-15(10-14)24-12-31-19/h1-4,6-7,10,12,16,18,20H,5,8-9,11H2,(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-4-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-4-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-4-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 91227577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).