[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride

C21H31Cl2N3S — CID 120758737

IUPAC[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(Cc2csc(C3CCCCC3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H29N3S.2ClH/c22-11-18-12-24(14-20(18)16-7-3-1-4-8-16)13-19-15-25-21(23-19)17-9-5-2-6-10-17;;/h1,3-4,7-8,15,17-18,20H,2,5-6,9-14,22H2;2*1H/t18-,20+;;/m1../s1
InChIKeyWXFLWSUAZOOBEB-MTCGPQPOSA-N
MW428.47 g/mol
LogP5.21
Rot. Bonds5

About [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride

[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 120758737) has the molecular formula C21H31Cl2N3S and a molecular weight of 428.47 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID120758737
Molecular FormulaC21H31Cl2N3S
Molecular Weight428.47 g/mol
Exact Mass427.16
IUPAC Name[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(Cc2csc(C3CCCCC3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H29N3S.2ClH/c22-11-18-12-24(14-20(18)16-7-3-1-4-8-16)13-19-15-25-21(23-19)17-9-5-2-6-10-17;;/h1,3-4,7-8,15,17-18,20H,2,5-6,9-14,22H2;2*1H/t18-,20+;;/m1../s1
InChIKeyWXFLWSUAZOOBEB-MTCGPQPOSA-N
XLogP5.21
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758662
[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758984
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
(3S,4R)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769839
1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 119908160
2-cyclopentyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 171130226
[(3R,4R)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759708
[(3R,4R)-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769339
[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120760089
[(3R,4R)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759254
(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 [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (CID 120758737) is [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is Cl.Cl.NC[C@@H]1CN(Cc2csc(C3CCCCC3)n2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is WXFLWSUAZOOBEB-MTCGPQPOSA-N. The full InChI is InChI=1S/C21H29N3S.2ClH/c22-11-18-12-24(14-20(18)16-7-3-1-4-8-16)13-19-15-25-21(23-19)17-9-5-2-6-10-17;;/h1,3-4,7-8,15,17-18,20H,2,5-6,9-14,22H2;2*1H/t18-,20+;;/m1../s1.
What are the key properties of [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 428.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120758737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).