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

C17H22ClN3S — CID 120846852

IUPAC(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2scnc2C2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H21N3S.ClH/c18-15-9-20(8-14(15)12-4-2-1-3-5-12)10-16-17(13-6-7-13)19-11-21-16;/h1-5,11,13-15H,6-10,18H2;1H/t14-,15+;/m0./s1
InChIKeyOMMRKFOFNPKIHQ-LDXVYITESA-N
MW335.90 g/mol
LogP3.37
Rot. Bonds4

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

(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120846852) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120846852
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2scnc2C2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H21N3S.ClH/c18-15-9-20(8-14(15)12-4-2-1-3-5-12)10-16-17(13-6-7-13)19-11-21-16;/h1-5,11,13-15H,6-10,18H2;1H/t14-,15+;/m0./s1
InChIKeyOMMRKFOFNPKIHQ-LDXVYITESA-N
XLogP3.37
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120762370
(3S,4R)-1-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770398
(3R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine;hydrochloride
CID 120846033
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297
(3S,4R)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769839
4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride
CID 120845757
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
4-cyclopropyl-5-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-thiazole
CID 120840116
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
[1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 120834719
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120846852) is (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2scnc2C2CC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is OMMRKFOFNPKIHQ-LDXVYITESA-N. The full InChI is InChI=1S/C17H21N3S.ClH/c18-15-9-20(8-14(15)12-4-2-1-3-5-12)10-16-17(13-6-7-13)19-11-21-16;/h1-5,11,13-15H,6-10,18H2;1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 335.90 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120846852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).