(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

C16H25N3O2S — CID 124804615

IUPAC(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2cccs2)O1
InChIInChI=1S/C16H25N3O2S/c1-18(2)8-6-17-16(20)15-10-13-14(21-15)5-7-19(13)11-12-4-3-9-22-12/h3-4,9,13-15H,5-8,10-11H2,1-2H3,(H,17,20)/t13-,14-,15+/m1/s1
InChIKeyINZCAPAZGOQJKV-KFWWJZLASA-N
MW323.46 g/mol
LogP1.16
Rot. Bonds6

About (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 124804615) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID124804615
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2cccs2)O1
InChIInChI=1S/C16H25N3O2S/c1-18(2)8-6-17-16(20)15-10-13-14(21-15)5-7-19(13)11-12-4-3-9-22-12/h3-4,9,13-15H,5-8,10-11H2,1-2H3,(H,17,20)/t13-,14-,15+/m1/s1
InChIKeyINZCAPAZGOQJKV-KFWWJZLASA-N
XLogP1.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide with MolForge

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Related Compounds

(2S,3aR,6aR)-N-(pyrimidin-2-ylmethyl)-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124781535
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155841576
[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97380050
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949
[(3aS,5S,7aS)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124786607
(3aR,5R,7aR)-1-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97387916
(2S)-N-[3-(dimethylamino)propyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739080
(2S,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461058
(2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97458536
(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862683
N-[3-(dimethylamino)propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113003575
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155865577

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 124804615) is (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is CN(C)CCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2cccs2)O1.
What is the InChIKey of (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is INZCAPAZGOQJKV-KFWWJZLASA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-18(2)8-6-17-16(20)15-10-13-14(21-15)5-7-19(13)11-12-4-3-9-22-12/h3-4,9,13-15H,5-8,10-11H2,1-2H3,(H,17,20)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 124804615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).