(3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide

C17H22N4O4S — CID 173179566

IUPAC(3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide
SMILESNC(=O)C1[C@H]2CCCN2S(=O)(=O)N1c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C17H22N4O4S/c18-17(23)16-14-4-3-11-20(14)26(24,25)21(16)13-8-6-12(7-9-13)19-10-2-1-5-15(19)22/h6-9,14,16H,1-5,10-11H2,(H2,18,23)/t14-,16?/m1/s1
InChIKeyZNFCLZKHAFHEEY-IURRXHLWSA-N
MW378.45 g/mol
LogP0.59
Rot. Bonds3

About (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide

(3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide (PubChem CID 173179566) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide.

Molecular Properties

Compound Name(3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide
PubChem CID173179566
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide
SMILESNC(=O)C1[C@H]2CCCN2S(=O)(=O)N1c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C17H22N4O4S/c18-17(23)16-14-4-3-11-20(14)26(24,25)21(16)13-8-6-12(7-9-13)19-10-2-1-5-15(19)22/h6-9,14,16H,1-5,10-11H2,(H2,18,23)/t14-,16?/m1/s1
InChIKeyZNFCLZKHAFHEEY-IURRXHLWSA-N
XLogP0.59
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide with MolForge

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Related Compounds

1-[4-(2-oxopiperidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 32978699
1-(4-aminophenyl)piperidin-2-one
CID 11458178
5-oxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 168697848
1-(4-aminophenyl)azepan-2-one
CID 58962781
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-(2-carbamoylcyclopentyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18453013
1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopiperidine-3-carboxamide
CID 21071195
N-cyclopropyl-4-(2-oxopiperidin-1-yl)benzamide
CID 18105948
1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
2-N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclobutane-1,2-dicarboxamide
CID 167890277
N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7686385

Frequently Asked Questions

What is the IUPAC name of (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide?
The IUPAC name of (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide (CID 173179566) is (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide.
What is the SMILES notation for (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide?
The canonical SMILES for (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide is NC(=O)C1[C@H]2CCCN2S(=O)(=O)N1c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide?
The InChIKey is ZNFCLZKHAFHEEY-IURRXHLWSA-N. The full InChI is InChI=1S/C17H22N4O4S/c18-17(23)16-14-4-3-11-20(14)26(24,25)21(16)13-8-6-12(7-9-13)19-10-2-1-5-15(19)22/h6-9,14,16H,1-5,10-11H2,(H2,18,23)/t14-,16?/m1/s1.
What are the key properties of (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide?
(3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1,1-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole-3-carboxamide is sourced from PubChem (CID 173179566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).