(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

C16H23Cl2N3S — CID 120762370

IUPAC(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCc1ncsc1CCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C16H21N3S.2ClH/c1-12-16(20-11-18-12)7-8-19-9-14(15(17)10-19)13-5-3-2-4-6-13;;/h2-6,11,14-15H,7-10,17H2,1H3;2*1H/t14-,15+;;/m0../s1
InChIKeyVGCPAGBSMPYYGS-FZMMWMHASA-N
MW360.35 g/mol
LogP3.26
Rot. Bonds4

About (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (PubChem CID 120762370) has the molecular formula C16H23Cl2N3S and a molecular weight of 360.35 g/mol. Its IUPAC name is (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
PubChem CID120762370
Molecular FormulaC16H23Cl2N3S
Molecular Weight360.35 g/mol
Exact Mass359.10
IUPAC Name(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCc1ncsc1CCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C16H21N3S.2ClH/c1-12-16(20-11-18-12)7-8-19-9-14(15(17)10-19)13-5-3-2-4-6-13;;/h2-6,11,14-15H,7-10,17H2,1H3;2*1H/t14-,15+;;/m0../s1
InChIKeyVGCPAGBSMPYYGS-FZMMWMHASA-N
XLogP3.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120846852
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760721
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
(3S,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-amine;hydrochloride
CID 120760546
(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 120761556

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (CID 120762370) is (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is Cc1ncsc1CCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.Cl.
What is the InChIKey of (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is VGCPAGBSMPYYGS-FZMMWMHASA-N. The full InChI is InChI=1S/C16H21N3S.2ClH/c1-12-16(20-11-18-12)7-8-19-9-14(15(17)10-19)13-5-3-2-4-6-13;;/h2-6,11,14-15H,7-10,17H2,1H3;2*1H/t14-,15+;;/m0../s1.
What are the key properties of (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 360.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 120762370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).