(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride

C19H21ClN4S — CID 120770213

IUPAC(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2csc(-c3ccccn3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20N4S.ClH/c20-17-12-23(11-16(17)14-6-2-1-3-7-14)10-15-13-24-19(22-15)18-8-4-5-9-21-18;/h1-9,13,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1
InChIKeyHNEQUARLHHSFKH-MCJVGQIASA-N
MW372.93 g/mol
LogP3.55
Rot. Bonds4

About (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride

(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120770213) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120770213
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2csc(-c3ccccn3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20N4S.ClH/c20-17-12-23(11-16(17)14-6-2-1-3-7-14)10-15-13-24-19(22-15)18-8-4-5-9-21-18;/h1-9,13,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1
InChIKeyHNEQUARLHHSFKH-MCJVGQIASA-N
XLogP3.55
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761907
(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 120761556
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazole;dihydrochloride
CID 82018947
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758662
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
2-[1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648086
2-[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 60711339
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120770213) is (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2csc(-c3ccccn3)n2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is HNEQUARLHHSFKH-MCJVGQIASA-N. The full InChI is InChI=1S/C19H20N4S.ClH/c20-17-12-23(11-16(17)14-6-2-1-3-7-14)10-15-13-24-19(22-15)18-8-4-5-9-21-18;/h1-9,13,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1.
What are the key properties of (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 372.93 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).