1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone

C16H27N3O2S — CID 96512780

IUPAC1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
SMILESCCO[C@H](C)c1nc(CC(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)cs1
InChIInChI=1S/C16H27N3O2S/c1-6-21-12(3)16-17-13(10-22-16)7-15(20)19-8-11(2)14(9-19)18(4)5/h10-12,14H,6-9H2,1-5H3/t11-,12+,14+/m0/s1
InChIKeyPGASNXGRDBXIPY-OUCADQQQSA-N
MW325.48 g/mol
LogP2.19
Rot. Bonds6

About 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone

1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 96512780) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
PubChem CID96512780
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
SMILESCCO[C@H](C)c1nc(CC(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)cs1
InChIInChI=1S/C16H27N3O2S/c1-6-21-12(3)16-17-13(10-22-16)7-15(20)19-8-11(2)14(9-19)18(4)5/h10-12,14H,6-9H2,1-5H3/t11-,12+,14+/m0/s1
InChIKeyPGASNXGRDBXIPY-OUCADQQQSA-N
XLogP2.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
CID 124590393
[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 98787371
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493097
1-(4-amino-2-methylpiperidin-1-yl)-2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]ethanone
CID 122149082
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
(3R)-4-[2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125152734
(2R)-2-amino-N-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methylpropanamide;dihydrochloride
CID 119895740
3-[(2R)-1-[2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124683577
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 86964980
ethyl 4-[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110450870
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474597
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111539509

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone (CID 96512780) is 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone is CCO[C@H](C)c1nc(CC(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)cs1.
What is the InChIKey of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is PGASNXGRDBXIPY-OUCADQQQSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-6-21-12(3)16-17-13(10-22-16)7-15(20)19-8-11(2)14(9-19)18(4)5/h10-12,14H,6-9H2,1-5H3/t11-,12+,14+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone?
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 325.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 96512780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).