(3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C13H20N2O3S — CID 124838298

IUPAC(3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)NC[C@H]1CCCO1)CS2
InChIInChI=1S/C13H20N2O3S/c1-13-5-4-11(16)15(13)10(8-19-13)12(17)14-7-9-3-2-6-18-9/h9-10H,2-8H2,1H3,(H,14,17)/t9-,10-,13+/m1/s1
InChIKeyVBTYGRFYSXTRIB-BREBYQMCSA-N
MW284.38 g/mol
LogP0.74
Rot. Bonds3

About (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 124838298) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID124838298
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)NC[C@H]1CCCO1)CS2
InChIInChI=1S/C13H20N2O3S/c1-13-5-4-11(16)15(13)10(8-19-13)12(17)14-7-9-3-2-6-18-9/h9-10H,2-8H2,1H3,(H,14,17)/t9-,10-,13+/m1/s1
InChIKeyVBTYGRFYSXTRIB-BREBYQMCSA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 124838298) is (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@@H](C(=O)NC[C@H]1CCCO1)CS2.
What is the InChIKey of (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is VBTYGRFYSXTRIB-BREBYQMCSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13-5-4-11(16)15(13)10(8-19-13)12(17)14-7-9-3-2-6-18-9/h9-10H,2-8H2,1H3,(H,14,17)/t9-,10-,13+/m1/s1.
What are the key properties of (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 124838298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).