(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C11H19N3O2S — CID 58604485

IUPAC(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)C[C@@]1(N)CC2SC[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C11H19N3O2S/c1-6(2)3-11(13)4-8-14(10(11)16)7(5-17-8)9(12)15/h6-8H,3-5,13H2,1-2H3,(H2,12,15)/t7-,8?,11+/m0/s1
InChIKeyQIJQXXWPCQJVGS-MUWNOXIOSA-N
MW257.36 g/mol
LogP-0.11
Rot. Bonds3

About (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 58604485) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID58604485
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)C[C@@]1(N)CC2SC[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C11H19N3O2S/c1-6(2)3-11(13)4-8-14(10(11)16)7(5-17-8)9(12)15/h6-8H,3-5,13H2,1-2H3,(H2,12,15)/t7-,8?,11+/m0/s1
InChIKeyQIJQXXWPCQJVGS-MUWNOXIOSA-N
XLogP-0.11
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11594120
(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11644466
(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11701806
(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 45273408
(3S,6R,7aR)-6-(2-methylpropyl)-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9998280
(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 10066733
(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide
CID 46878028
(3R,6R,7aS)-6-Amino-6-isobutyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 11245132
(3R,6R,7aS)-6-amino-6-isobutyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11245133
(3R,6S,7aS)-6-amino-6-isopropyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11594121
(3R,6R,7aS)-6-amino-6-ethyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11644467
(3R,6S,7aS)-6-Amino-6-((S)-sec-butyl)-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 45273409

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 58604485) is (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC(C)C[C@@]1(N)CC2SC[C@@H](C(N)=O)N2C1=O.
What is the InChIKey of (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is QIJQXXWPCQJVGS-MUWNOXIOSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-6(2)3-11(13)4-8-14(10(11)16)7(5-17-8)9(12)15/h6-8H,3-5,13H2,1-2H3,(H2,12,15)/t7-,8?,11+/m0/s1.
What are the key properties of (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 257.36 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 58604485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).