(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid

C14H18F3N3O3S — CID 67138046

IUPAC(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c13-6-9-7-17-11-5-10(12(16)15(9)11)14-8-3-1-2-4-8;3-2(4,5)1(6)7/h8-11,14H,1-5,7H2;(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyUXVCCHFFOKRVLH-NQHCQCOHSA-N
MW365.38 g/mol
LogP1.72
Rot. Bonds2

About (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid

(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67138046) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID67138046
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c13-6-9-7-17-11-5-10(12(16)15(9)11)14-8-3-1-2-4-8;3-2(4,5)1(6)7/h8-11,14H,1-5,7H2;(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyUXVCCHFFOKRVLH-NQHCQCOHSA-N
XLogP1.72
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,6R,7aS)-6-(cyclopentylamino)-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45272544
6-Amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 22238407
6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22238410
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 67136333
(2S)-1-[(3R)-1-thia-4-azaspiro[4.5]decane-3-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69694210
(2S)-1-[(4R)-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69694253
(2S)-1-[(4R)-2-butyl-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69694766
(2S)-1-[(4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69695231
(2S)-1-[(4R)-2-ethyl-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 69695899
(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 161006626
N-(3-amino-2,2-difluoropropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 120409618
[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 21015083

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 67138046) is (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is UXVCCHFFOKRVLH-NQHCQCOHSA-N. The full InChI is InChI=1S/C12H17N3OS.C2HF3O2/c13-6-9-7-17-11-5-10(12(16)15(9)11)14-8-3-1-2-4-8;3-2(4,5)1(6)7/h8-11,14H,1-5,7H2;(H,6,7)/t9-,10-,11+;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 365.38 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67138046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).