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

C21H25Cl2N3OS — CID 120760388

IUPAC(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCOc1cccc(-c2nc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cs2)c1.Cl.Cl
InChIInChI=1S/C21H23N3OS.2ClH/c1-25-18-9-5-8-16(10-18)21-23-17(14-26-21)11-24-12-19(20(22)13-24)15-6-3-2-4-7-15;;/h2-10,14,19-20H,11-13,22H2,1H3;2*1H/t19-,20+;;/m0../s1
InChIKeyNCRPYCCRGVPMSG-HUQPAIQZSA-N
MW438.42 g/mol
LogP4.59
Rot. Bonds5

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

(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (PubChem CID 120760388) has the molecular formula C21H25Cl2N3OS and a molecular weight of 438.42 g/mol. Its IUPAC name is (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
PubChem CID120760388
Molecular FormulaC21H25Cl2N3OS
Molecular Weight438.42 g/mol
Exact Mass437.11
IUPAC Name(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCOc1cccc(-c2nc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cs2)c1.Cl.Cl
InChIInChI=1S/C21H23N3OS.2ClH/c1-25-18-9-5-8-16(10-18)21-23-17(14-26-21)11-24-12-19(20(22)13-24)15-6-3-2-4-7-15;;/h2-10,14,19-20H,11-13,22H2,1H3;2*1H/t19-,20+;;/m0../s1
InChIKeyNCRPYCCRGVPMSG-HUQPAIQZSA-N
XLogP4.59
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
(3S,4R)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761907
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121159
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770213
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
(3S,4R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770036
(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 120761556
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908908
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-one
CID 8934402
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (CID 120760388) is (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is COc1cccc(-c2nc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cs2)c1.Cl.Cl.
What is the InChIKey of (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is NCRPYCCRGVPMSG-HUQPAIQZSA-N. The full InChI is InChI=1S/C21H23N3OS.2ClH/c1-25-18-9-5-8-16(10-18)21-23-17(14-26-21)11-24-12-19(20(22)13-24)15-6-3-2-4-7-15;;/h2-10,14,19-20H,11-13,22H2,1H3;2*1H/t19-,20+;;/m0../s1.
What are the key properties of (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 438.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 120760388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).