1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide

C20H30N4O3S+2 — CID 7126781

IUPAC1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@@H]2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIInChI=1S/C20H28N4O3S/c21-19(27)20(23-8-2-1-3-9-23)6-10-22(11-7-20)16-13-17(25)24(18(16)26)14-15-5-4-12-28-15/h4-5,12,16H,1-3,6-11,13-14H2,(H2,21,27)/p+2/t16-/m1/s1
InChIKeyASOIDEQDJQHLPF-MRXNPFEDSA-P
MW406.55 g/mol
LogP-1.65
Rot. Bonds5

About 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide

1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide (PubChem CID 7126781) has the molecular formula C20H30N4O3S+2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
PubChem CID7126781
Molecular FormulaC20H30N4O3S+2
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@@H]2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIInChI=1S/C20H28N4O3S/c21-19(27)20(23-8-2-1-3-9-23)6-10-22(11-7-20)16-13-17(25)24(18(16)26)14-15-5-4-12-28-15/h4-5,12,16H,1-3,6-11,13-14H2,(H2,21,27)/p+2/t16-/m1/s1
InChIKeyASOIDEQDJQHLPF-MRXNPFEDSA-P
XLogP-1.65
TPSA89.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7116916
(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 7304781
3-(2-aminoethylsulfanyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 2983430
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
CID 4126383
N'-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboximidamide
CID 138111652
2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079
methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
CID 6932471
1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 650254
1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 54891229
2-[bis(thiophen-2-ylmethyl)amino]-1,3-dihydroindene-2-carboxamide
CID 173281804
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide (CID 7126781) is 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide is NC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@@H]2CC(=O)N(Cc3cccs3)C2=O)CC1.
What is the InChIKey of 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The InChIKey is ASOIDEQDJQHLPF-MRXNPFEDSA-P. The full InChI is InChI=1S/C20H28N4O3S/c21-19(27)20(23-8-2-1-3-9-23)6-10-22(11-7-20)16-13-17(25)24(18(16)26)14-15-5-4-12-28-15/h4-5,12,16H,1-3,6-11,13-14H2,(H2,21,27)/p+2/t16-/m1/s1.
What are the key properties of 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide has a molecular weight of 406.55 g/mol, XLogP of -1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7126781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).