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

C17H25Cl2N3S — CID 120761556

IUPAC(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCCCc1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cs1.Cl.Cl
InChIInChI=1S/C17H23N3S.2ClH/c1-2-6-17-19-14(12-21-17)9-20-10-15(16(18)11-20)13-7-4-3-5-8-13;;/h3-5,7-8,12,15-16H,2,6,9-11,18H2,1H3;2*1H/t15-,16+;;/m0../s1
InChIKeyMKYTVTAQCMIRQI-SLAHTUFOSA-N
MW374.38 g/mol
LogP3.87
Rot. Bonds5

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

(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride (PubChem CID 120761556) has the molecular formula C17H25Cl2N3S and a molecular weight of 374.38 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
PubChem CID120761556
Molecular FormulaC17H25Cl2N3S
Molecular Weight374.38 g/mol
Exact Mass373.11
IUPAC Name(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCCCc1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cs1.Cl.Cl
InChIInChI=1S/C17H23N3S.2ClH/c1-2-6-17-19-14(12-21-17)9-20-10-15(16(18)11-20)13-7-4-3-5-8-13;;/h3-5,7-8,12,15-16H,2,6,9-11,18H2,1H3;2*1H/t15-,16+;;/m0../s1
InChIKeyMKYTVTAQCMIRQI-SLAHTUFOSA-N
XLogP3.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770213
(3S,4R)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761907
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
5-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine
CID 79994218
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910148
4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole
CID 63874067
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 43556699
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride (CID 120761556) is (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride is CCCc1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cs1.Cl.Cl.
What is the InChIKey of (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The InChIKey is MKYTVTAQCMIRQI-SLAHTUFOSA-N. The full InChI is InChI=1S/C17H23N3S.2ClH/c1-2-6-17-19-14(12-21-17)9-20-10-15(16(18)11-20)13-7-4-3-5-8-13;;/h3-5,7-8,12,15-16H,2,6,9-11,18H2,1H3;2*1H/t15-,16+;;/m0../s1.
What are the key properties of (3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride has a molecular weight of 374.38 g/mol, XLogP of 3.87, 5 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-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 120761556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).