(3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C19H22N2O3S — CID 100633625

IUPAC(3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@H](c1cc2ccccc2o1)N(C)C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C19H22N2O3S/c1-12(16-10-13-6-4-5-7-15(13)24-16)20(3)18(23)14-11-25-19(2)9-8-17(22)21(14)19/h4-7,10,12,14H,8-9,11H2,1-3H3/t12-,14+,19-/m1/s1
InChIKeyPEIFWPIWIHJSLH-SPKLELGKSA-N
MW358.46 g/mol
LogP3.41
Rot. Bonds3

About (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 100633625) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID100633625
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@H](c1cc2ccccc2o1)N(C)C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C19H22N2O3S/c1-12(16-10-13-6-4-5-7-15(13)24-16)20(3)18(23)14-11-25-19(2)9-8-17(22)21(14)19/h4-7,10,12,14H,8-9,11H2,1-3H3/t12-,14+,19-/m1/s1
InChIKeyPEIFWPIWIHJSLH-SPKLELGKSA-N
XLogP3.41
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 100633625) is (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@H](c1cc2ccccc2o1)N(C)C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is PEIFWPIWIHJSLH-SPKLELGKSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-12(16-10-13-6-4-5-7-15(13)24-16)20(3)18(23)14-11-25-19(2)9-8-17(22)21(14)19/h4-7,10,12,14H,8-9,11H2,1-3H3/t12-,14+,19-/m1/s1.
What are the key properties of (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 100633625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).