1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone

C19H24N4O2S — CID 133125197

IUPAC1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)CC3=CSC4=NCCCN34)C[C@H]2N)cc1
InChIInChI=1S/C19H24N4O2S/c1-25-15-5-3-13(4-6-15)16-10-22(11-17(16)20)18(24)9-14-12-26-19-21-7-2-8-23(14)19/h3-6,12,16-17H,2,7-11,20H2,1H3/t16-,17+/m0/s1
InChIKeyROCUNWGIBILRAE-DLBZAZTESA-N
MW372.49 g/mol
LogP1.99
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone

1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone (PubChem CID 133125197) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone
PubChem CID133125197
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)CC3=CSC4=NCCCN34)C[C@H]2N)cc1
InChIInChI=1S/C19H24N4O2S/c1-25-15-5-3-13(4-6-15)16-10-22(11-17(16)20)18(24)9-14-12-26-19-21-7-2-8-23(14)19/h3-6,12,16-17H,2,7-11,20H2,1H3/t16-,17+/m0/s1
InChIKeyROCUNWGIBILRAE-DLBZAZTESA-N
XLogP1.99
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone with MolForge

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Related Compounds

2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 72903039
1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72866406
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
CID 70765016
N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide
CID 167876594
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70726668
1-[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 156606265
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 155970786
2-(4-methoxyphenyl)-1-[3-(4-methylphenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062679
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137337511
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 91761622

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone (CID 133125197) is 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone is COc1ccc([C@@H]2CN(C(=O)CC3=CSC4=NCCCN34)C[C@H]2N)cc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone?
The InChIKey is ROCUNWGIBILRAE-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-25-15-5-3-13(4-6-15)16-10-22(11-17(16)20)18(24)9-14-12-26-19-21-7-2-8-23(14)19/h3-6,12,16-17H,2,7-11,20H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone?
1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone has a molecular weight of 372.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone is sourced from PubChem (CID 133125197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).