(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide

C18H32N4O4S — CID 125238521

IUPAC(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide
SMILESCN(C)CCNC(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]12
InChIInChI=1S/C18H32N4O4S/c1-21(2)9-8-19-17(23)14-7-10-27(25,26)16-12-22(11-15(14)16)18(24)20-13-5-3-4-6-13/h13-16H,3-12H2,1-2H3,(H,19,23)(H,20,24)/t14-,15+,16+/m1/s1
InChIKeyLJAMXOVHAKYIKT-PMPSAXMXSA-N
MW400.55 g/mol
LogP0.05
Rot. Bonds5

About (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide

(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide (PubChem CID 125238521) has the molecular formula C18H32N4O4S and a molecular weight of 400.55 g/mol. Its IUPAC name is (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide.

Molecular Properties

Compound Name(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide
PubChem CID125238521
Molecular FormulaC18H32N4O4S
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC Name(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide
SMILESCN(C)CCNC(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]12
InChIInChI=1S/C18H32N4O4S/c1-21(2)9-8-19-17(23)14-7-10-27(25,26)16-12-22(11-15(14)16)18(24)20-13-5-3-4-6-13/h13-16H,3-12H2,1-2H3,(H,19,23)(H,20,24)/t14-,15+,16+/m1/s1
InChIKeyLJAMXOVHAKYIKT-PMPSAXMXSA-N
XLogP0.05
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide with MolForge

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Related Compounds

(1R,5S,6S)-3-N-cyclopentyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 127022366
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
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CID 113106139
N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110849594
4-N-cycloheptyl-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
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tert-butyl N-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]carbamate
CID 175990105
4-N-butyl-1-N-cyclohexylpiperidine-1,4-dicarboxamide
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N-cyclopentyl-3-hydroxy-4-methylpiperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide?
The IUPAC name of (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide (CID 125238521) is (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide.
What is the SMILES notation for (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide?
The canonical SMILES for (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide is CN(C)CCNC(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]12.
What is the InChIKey of (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide?
The InChIKey is LJAMXOVHAKYIKT-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H32N4O4S/c1-21(2)9-8-19-17(23)14-7-10-27(25,26)16-12-22(11-15(14)16)18(24)20-13-5-3-4-6-13/h13-16H,3-12H2,1-2H3,(H,19,23)(H,20,24)/t14-,15+,16+/m1/s1.
What are the key properties of (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide?
(4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide has a molecular weight of 400.55 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-6-N-cyclopentyl-4-N-[2-(dimethylamino)ethyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4,6-dicarboxamide is sourced from PubChem (CID 125238521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).