[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride

C18H26ClN3S — CID 120769343

IUPAC[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)c1cnc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C18H25N3S.ClH/c1-13(2)17-9-20-18(22-17)12-21-10-15(8-19)16(11-21)14-6-4-3-5-7-14;/h3-7,9,13,15-16H,8,10-12,19H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyZLYBFWGOBCZABE-RCPFAERMSA-N
MW351.95 g/mol
LogP3.86
Rot. Bonds5

About [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769343) has the molecular formula C18H26ClN3S and a molecular weight of 351.95 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769343
Molecular FormulaC18H26ClN3S
Molecular Weight351.95 g/mol
Exact Mass351.15
IUPAC Name[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)c1cnc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C18H25N3S.ClH/c1-13(2)17-9-20-18(22-17)12-21-10-15(8-19)16(11-21)14-6-4-3-5-7-14;/h3-7,9,13,15-16H,8,10-12,19H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyZLYBFWGOBCZABE-RCPFAERMSA-N
XLogP3.86
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769339
[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769803
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769288
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769175
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
5-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 120846718

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120769343) is [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride is CC(C)c1cnc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is ZLYBFWGOBCZABE-RCPFAERMSA-N. The full InChI is InChI=1S/C18H25N3S.ClH/c1-13(2)17-9-20-18(22-17)12-21-10-15(8-19)16(11-21)14-6-4-3-5-7-14;/h3-7,9,13,15-16H,8,10-12,19H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 351.95 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).