(3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H26N2O3S — CID 97387739

IUPAC(3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2C2CCOCC2)O1
InChIInChI=1S/C18H26N2O3S/c21-18(19-12-14-2-1-11-24-14)17-4-3-15-16(23-17)5-8-20(15)13-6-9-22-10-7-13/h1-2,11,13,15-17H,3-10,12H2,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyLIHUTGBBTHTURR-ZACQAIPSSA-N
MW350.48 g/mol
LogP2.17
Rot. Bonds4

About (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97387739) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97387739
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2C2CCOCC2)O1
InChIInChI=1S/C18H26N2O3S/c21-18(19-12-14-2-1-11-24-14)17-4-3-15-16(23-17)5-8-20(15)13-6-9-22-10-7-13/h1-2,11,13,15-17H,3-10,12H2,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyLIHUTGBBTHTURR-ZACQAIPSSA-N
XLogP2.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97387739) is (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2C2CCOCC2)O1.
What is the InChIKey of (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is LIHUTGBBTHTURR-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-18(19-12-14-2-1-11-24-14)17-4-3-15-16(23-17)5-8-20(15)13-6-9-22-10-7-13/h1-2,11,13,15-17H,3-10,12H2,(H,19,21)/t15-,16-,17+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97387739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).