1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C14H23N3OS — CID 72940876

IUPAC1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCCC[C@H]1CN(C(=O)CCc2scnc2C)C[C@@H]1N
InChIInChI=1S/C14H23N3OS/c1-3-4-11-7-17(8-12(11)15)14(18)6-5-13-10(2)16-9-19-13/h9,11-12H,3-8,15H2,1-2H3/t11-,12-/m0/s1
InChIKeyZVPDQUACEYCMGA-RYUDHWBXSA-N
MW281.42 g/mol
LogP1.97
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 72940876) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID72940876
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCCC[C@H]1CN(C(=O)CCc2scnc2C)C[C@@H]1N
InChIInChI=1S/C14H23N3OS/c1-3-4-11-7-17(8-12(11)15)14(18)6-5-13-10(2)16-9-19-13/h9,11-12H,3-8,15H2,1-2H3/t11-,12-/m0/s1
InChIKeyZVPDQUACEYCMGA-RYUDHWBXSA-N
XLogP1.97
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 72940876) is 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is CCC[C@H]1CN(C(=O)CCc2scnc2C)C[C@@H]1N.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is ZVPDQUACEYCMGA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-4-11-7-17(8-12(11)15)14(18)6-5-13-10(2)16-9-19-13/h9,11-12H,3-8,15H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 281.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 72940876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).