1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione

C21H28N2O3S — CID 110553191

IUPAC1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCC(CO)C2)C(=O)N1C1CCCCCC1
InChIInChI=1S/C21H28N2O3S/c24-14-15-7-5-11-22(13-15)19-18(17-10-6-12-27-17)20(25)23(21(19)26)16-8-3-1-2-4-9-16/h6,10,12,15-16,24H,1-5,7-9,11,13-14H2
InChIKeyFDNRBKISDKVGHE-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.26
Rot. Bonds4

About 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione

1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553191) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553191
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCC(CO)C2)C(=O)N1C1CCCCCC1
InChIInChI=1S/C21H28N2O3S/c24-14-15-7-5-11-22(13-15)19-18(17-10-6-12-27-17)20(25)23(21(19)26)16-8-3-1-2-4-9-16/h6,10,12,15-16,24H,1-5,7-9,11,13-14H2
InChIKeyFDNRBKISDKVGHE-UHFFFAOYSA-N
XLogP3.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553211
1-cycloheptyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553176
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553167
3-[3-(hydroxymethyl)piperidin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552936
1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553213
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566084
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553705
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555184

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553191) is 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCCC(CO)C2)C(=O)N1C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FDNRBKISDKVGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c24-14-15-7-5-11-22(13-15)19-18(17-10-6-12-27-17)20(25)23(21(19)26)16-8-3-1-2-4-9-16/h6,10,12,15-16,24H,1-5,7-9,11,13-14H2.
What are the key properties of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 388.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).