N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C20H28N4O3S — CID 23760902

IUPACN-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCCNC(=O)N1C(C(=O)N2CCNCC2)C2CCC(=O)C2C1c1sccc1C
InChIInChI=1S/C20H28N4O3S/c1-3-22-20(27)24-16(19(26)23-9-7-21-8-10-23)13-4-5-14(25)15(13)17(24)18-12(2)6-11-28-18/h6,11,13,15-17,21H,3-5,7-10H2,1-2H3,(H,22,27)
InChIKeyRDOOHEMBVGFVMC-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.54
Rot. Bonds3

About N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 23760902) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID23760902
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCCNC(=O)N1C(C(=O)N2CCNCC2)C2CCC(=O)C2C1c1sccc1C
InChIInChI=1S/C20H28N4O3S/c1-3-22-20(27)24-16(19(26)23-9-7-21-8-10-23)13-4-5-14(25)15(13)17(24)18-12(2)6-11-28-18/h6,11,13,15-17,21H,3-5,7-10H2,1-2H3,(H,22,27)
InChIKeyRDOOHEMBVGFVMC-UHFFFAOYSA-N
XLogP1.54
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 23760902) is N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CCNC(=O)N1C(C(=O)N2CCNCC2)C2CCC(=O)C2C1c1sccc1C.
What is the InChIKey of N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is RDOOHEMBVGFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-22-20(27)24-16(19(26)23-9-7-21-8-10-23)13-4-5-14(25)15(13)17(24)18-12(2)6-11-28-18/h6,11,13,15-17,21H,3-5,7-10H2,1-2H3,(H,22,27).
What are the key properties of N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methylthiophen-2-yl)-6-oxo-3-(piperazine-1-carbonyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 23760902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).