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

C21H23N3S — CID 120769288

IUPAC[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3S/c22-11-18-13-24(15-20(18)16-7-3-1-4-8-16)14-19-12-23-21(25-19)17-9-5-2-6-10-17/h1-10,12,18,20H,11,13-15,22H2/t18-,20+/m1/s1
InChIKeyBHGQCMONXAIXHN-QUCCMNQESA-N
MW349.50 g/mol
LogP3.98
Rot. Bonds5

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

[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine (PubChem CID 120769288) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
PubChem CID120769288
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3S/c22-11-18-13-24(15-20(18)16-7-3-1-4-8-16)14-19-12-23-21(25-19)17-9-5-2-6-10-17/h1-10,12,18,20H,11,13-15,22H2/t18-,20+/m1/s1
InChIKeyBHGQCMONXAIXHN-QUCCMNQESA-N
XLogP3.98
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-4-phenyl-1-[(2-thiophen-3-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769416
[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769803
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
[(3R,4R)-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769339
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120769343
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
(3S,4R)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769839
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 120770481
[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769765

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine (CID 120769288) is [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is BHGQCMONXAIXHN-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23N3S/c22-11-18-13-24(15-20(18)16-7-3-1-4-8-16)14-19-12-23-21(25-19)17-9-5-2-6-10-17/h1-10,12,18,20H,11,13-15,22H2/t18-,20+/m1/s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine?
[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 349.50 g/mol, XLogP of 3.98, 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-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120769288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).