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

C17H23N3S — CID 120770481

IUPAC(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
SMILESCC(C)c1ncc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C17H23N3S/c1-12(2)17-19-8-14(21-17)9-20-10-15(16(18)11-20)13-6-4-3-5-7-13/h3-8,12,15-16H,9-11,18H2,1-2H3/t15-,16+/m0/s1
InChIKeyZGOIWLRQDGWKTM-JKSUJKDBSA-N
MW301.46 g/mol
LogP3.19
Rot. Bonds4

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

(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine (PubChem CID 120770481) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
PubChem CID120770481
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
SMILESCC(C)c1ncc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C17H23N3S/c1-12(2)17-19-8-14(21-17)9-20-10-15(16(18)11-20)13-6-4-3-5-7-13/h3-8,12,15-16H,9-11,18H2,1-2H3/t15-,16+/m0/s1
InChIKeyZGOIWLRQDGWKTM-JKSUJKDBSA-N
XLogP3.19
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769839
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297
[(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-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769288
(3S,4R)-4-phenyl-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-amine
CID 120846765
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 138055711
[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120769343
(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120846852

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine (CID 120770481) is (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine is CC(C)c1ncc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)s1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
The InChIKey is ZGOIWLRQDGWKTM-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12(2)17-19-8-14(21-17)9-20-10-15(16(18)11-20)13-6-4-3-5-7-13/h3-8,12,15-16H,9-11,18H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine has a molecular weight of 301.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 120770481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).