2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide

C22H34N4O3S — CID 155979587

IUPAC2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)N1CCCC1)CN2Cc1cncs1
InChIInChI=1S/C22H34N4O3S/c1-3-24(4-2)21(28)10-19-22-16(9-20(27)25-7-5-6-8-25)12-26(18(22)14-29-19)13-17-11-23-15-30-17/h11,15-16,18-19,22H,3-10,12-14H2,1-2H3/t16-,18-,19+,22-/m1/s1
InChIKeyBXUDRYDRBOCELX-NSAZKJPHSA-N
MW434.61 g/mol
LogP2.23
Rot. Bonds8

About 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide

2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide (PubChem CID 155979587) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
PubChem CID155979587
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)N1CCCC1)CN2Cc1cncs1
InChIInChI=1S/C22H34N4O3S/c1-3-24(4-2)21(28)10-19-22-16(9-20(27)25-7-5-6-8-25)12-26(18(22)14-29-19)13-17-11-23-15-30-17/h11,15-16,18-19,22H,3-10,12-14H2,1-2H3/t16-,18-,19+,22-/m1/s1
InChIKeyBXUDRYDRBOCELX-NSAZKJPHSA-N
XLogP2.23
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide (CID 155979587) is 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)N1CCCC1)CN2Cc1cncs1.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
The InChIKey is BXUDRYDRBOCELX-NSAZKJPHSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-3-24(4-2)21(28)10-19-22-16(9-20(27)25-7-5-6-8-25)12-26(18(22)14-29-19)13-17-11-23-15-30-17/h11,15-16,18-19,22H,3-10,12-14H2,1-2H3/t16-,18-,19+,22-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide has a molecular weight of 434.61 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 155979587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).