(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C16H22ClN3S — CID 120770237

IUPAC(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCc1cnc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-2-13-8-18-16(20-13)11-19-9-14(15(17)10-19)12-6-4-3-5-7-12;/h3-8,14-15H,2,9-11,17H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyRUYQZNQRQSYKPB-LDXVYITESA-N
MW323.89 g/mol
LogP3.05
Rot. Bonds4

About (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770237) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770237
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCc1cnc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-2-13-8-18-16(20-13)11-19-9-14(15(17)10-19)12-6-4-3-5-7-12;/h3-8,14-15H,2,9-11,17H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyRUYQZNQRQSYKPB-LDXVYITESA-N
XLogP3.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770237) is (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is CCc1cnc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)s1.Cl.
What is the InChIKey of (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is RUYQZNQRQSYKPB-LDXVYITESA-N. The full InChI is InChI=1S/C16H21N3S.ClH/c1-2-13-8-18-16(20-13)11-19-9-14(15(17)10-19)12-6-4-3-5-7-12;/h3-8,14-15H,2,9-11,17H2,1H3;1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).