[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C18H23N3O2S — CID 72920928

IUPAC[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H](N)C2)cs1
InChIInChI=1S/C18H23N3O2S/c1-3-5-17-20-16(11-24-17)18(22)21-9-14(15(19)10-21)12-6-4-7-13(8-12)23-2/h4,6-8,11,14-15H,3,5,9-10,19H2,1-2H3/t14-,15+/m1/s1
InChIKeyRBZJIAYGGQXPEZ-CABCVRRESA-N
MW345.47 g/mol
LogP2.67
Rot. Bonds5

About [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 72920928) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID72920928
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H](N)C2)cs1
InChIInChI=1S/C18H23N3O2S/c1-3-5-17-20-16(11-24-17)18(22)21-9-14(15(19)10-21)12-6-4-7-13(8-12)23-2/h4,6-8,11,14-15H,3,5,9-10,19H2,1-2H3/t14-,15+/m1/s1
InChIKeyRBZJIAYGGQXPEZ-CABCVRRESA-N
XLogP2.67
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methoxyphenyl)azetidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 74243587
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
[3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 156604168
(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
(3-methoxyphenyl)-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone
CID 56897529
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72900431
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 72866026
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 120745179
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 72920928) is [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H](N)C2)cs1.
What is the InChIKey of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is RBZJIAYGGQXPEZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-5-17-20-16(11-24-17)18(22)21-9-14(15(19)10-21)12-6-4-7-13(8-12)23-2/h4,6-8,11,14-15H,3,5,9-10,19H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72920928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).