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

C14H23N3OS — CID 164642437

IUPAC[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCCC[C@H]1CN(C(=O)c2csc(C)n2)C[C@@H]1N(C)C
InChIInChI=1S/C14H23N3OS/c1-5-6-11-7-17(8-13(11)16(3)4)14(18)12-9-19-10(2)15-12/h9,11,13H,5-8H2,1-4H3/t11-,13-/m0/s1
InChIKeyYJWAXQQPWQZRPR-AAEUAGOBSA-N
MW281.42 g/mol
LogP2.25
Rot. Bonds4

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

[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 164642437) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID164642437
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCCC[C@H]1CN(C(=O)c2csc(C)n2)C[C@@H]1N(C)C
InChIInChI=1S/C14H23N3OS/c1-5-6-11-7-17(8-13(11)16(3)4)14(18)12-9-19-10(2)15-12/h9,11,13H,5-8H2,1-4H3/t11-,13-/m0/s1
InChIKeyYJWAXQQPWQZRPR-AAEUAGOBSA-N
XLogP2.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 164642437) is [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is CCC[C@H]1CN(C(=O)c2csc(C)n2)C[C@@H]1N(C)C.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is YJWAXQQPWQZRPR-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-5-6-11-7-17(8-13(11)16(3)4)14(18)12-9-19-10(2)15-12/h9,11,13H,5-8H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 281.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 164642437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).