[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

C16H22N4O2S — CID 72939120

IUPAC[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2C[C@H](c3ccc(C)o3)[C@@H](N)C2)s1
InChIInChI=1S/C16H22N4O2S/c1-4-18-16-19-10(3)14(23-16)15(21)20-7-11(12(17)8-20)13-6-5-9(2)22-13/h5-6,11-12H,4,7-8,17H2,1-3H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyLGBDXWPBWYXPGS-RYUDHWBXSA-N
MW334.45 g/mol
LogP2.35
Rot. Bonds4

About [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 72939120) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID72939120
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2C[C@H](c3ccc(C)o3)[C@@H](N)C2)s1
InChIInChI=1S/C16H22N4O2S/c1-4-18-16-19-10(3)14(23-16)15(21)20-7-11(12(17)8-20)13-6-5-9(2)22-13/h5-6,11-12H,4,7-8,17H2,1-3H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyLGBDXWPBWYXPGS-RYUDHWBXSA-N
XLogP2.35
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (CID 72939120) is [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is CCNc1nc(C)c(C(=O)N2C[C@H](c3ccc(C)o3)[C@@H](N)C2)s1.
What is the InChIKey of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is LGBDXWPBWYXPGS-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-18-16-19-10(3)14(23-16)15(21)20-7-11(12(17)8-20)13-6-5-9(2)22-13/h5-6,11-12H,4,7-8,17H2,1-3H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 334.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 72939120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).