[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

C12H20N4OS — CID 72910931

IUPAC[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCCC[C@H]1CN(C(=O)c2csc(NC)n2)C[C@@H]1N
InChIInChI=1S/C12H20N4OS/c1-3-4-8-5-16(6-9(8)13)11(17)10-7-18-12(14-2)15-10/h7-9H,3-6,13H2,1-2H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyLJQRGKSCIANHLA-IUCAKERBSA-N
MW268.39 g/mol
LogP1.38
Rot. Bonds4

About [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 72910931) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
PubChem CID72910931
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCCC[C@H]1CN(C(=O)c2csc(NC)n2)C[C@@H]1N
InChIInChI=1S/C12H20N4OS/c1-3-4-8-5-16(6-9(8)13)11(17)10-7-18-12(14-2)15-10/h7-9H,3-6,13H2,1-2H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyLJQRGKSCIANHLA-IUCAKERBSA-N
XLogP1.38
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (CID 72910931) is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is CCC[C@H]1CN(C(=O)c2csc(NC)n2)C[C@@H]1N.
What is the InChIKey of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is LJQRGKSCIANHLA-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-3-4-8-5-16(6-9(8)13)11(17)10-7-18-12(14-2)15-10/h7-9H,3-6,13H2,1-2H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 268.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72910931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).