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

C12H17N3OS — CID 45272544

IUPAC(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12
InChIInChI=1S/C12H17N3OS/c13-6-9-7-17-11-5-10(12(16)15(9)11)14-8-3-1-2-4-8/h8-11,14H,1-5,7H2/t9-,10-,11+/m1/s1
InChIKeyBDNGWFAASLDLGZ-MXWKQRLJSA-N
MW251.35 g/mol
LogP1.08
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

(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 45272544) has the molecular formula C12H17N3OS and a molecular weight of 251.35 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.

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
PubChem CID45272544
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12
InChIInChI=1S/C12H17N3OS/c13-6-9-7-17-11-5-10(12(16)15(9)11)14-8-3-1-2-4-8/h8-11,14H,1-5,7H2/t9-,10-,11+/m1/s1
InChIKeyBDNGWFAASLDLGZ-MXWKQRLJSA-N
XLogP1.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
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 (CID 45272544) is (3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
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?
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 is N#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12.
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?
The InChIKey is BDNGWFAASLDLGZ-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-6-9-7-17-11-5-10(12(16)15(9)11)14-8-3-1-2-4-8/h8-11,14H,1-5,7H2/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?
(3R,6R,7aS)-6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 251.35 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 45272544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).