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

C11H18N2O2S — CID 94330442

IUPAC(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H18N2O2S/c1-3-6-12-10(15)8-7-16-11(2)5-4-9(14)13(8)11/h8H,3-7H2,1-2H3,(H,12,15)/t8-,11-/m0/s1
InChIKeyODLBFXMEIIKMTJ-KWQFWETISA-N
MW242.34 g/mol
LogP0.97
Rot. Bonds3

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

(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 94330442) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID94330442
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H18N2O2S/c1-3-6-12-10(15)8-7-16-11(2)5-4-9(14)13(8)11/h8H,3-7H2,1-2H3,(H,12,15)/t8-,11-/m0/s1
InChIKeyODLBFXMEIIKMTJ-KWQFWETISA-N
XLogP0.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 94330442) is (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ODLBFXMEIIKMTJ-KWQFWETISA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-6-12-10(15)8-7-16-11(2)5-4-9(14)13(8)11/h8H,3-7H2,1-2H3,(H,12,15)/t8-,11-/m0/s1.
What are the key properties of (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 242.34 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 94330442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).