1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone

C19H24N4OS — CID 97092380

IUPAC1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone
SMILESC[C@@H]1CCCN(C(=O)CNc2cccc3c2CN(c2nccs2)C3)C1
InChIInChI=1S/C19H24N4OS/c1-14-4-3-8-22(11-14)18(24)10-21-17-6-2-5-15-12-23(13-16(15)17)19-20-7-9-25-19/h2,5-7,9,14,21H,3-4,8,10-13H2,1H3/t14-/m1/s1
InChIKeyAYVJHYQLAWHUQB-CQSZACIVSA-N
MW356.50 g/mol
LogP3.33
Rot. Bonds4

About 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone

1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone (PubChem CID 97092380) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone
PubChem CID97092380
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone
SMILESC[C@@H]1CCCN(C(=O)CNc2cccc3c2CN(c2nccs2)C3)C1
InChIInChI=1S/C19H24N4OS/c1-14-4-3-8-22(11-14)18(24)10-21-17-6-2-5-15-12-23(13-16(15)17)19-20-7-9-25-19/h2,5-7,9,14,21H,3-4,8,10-13H2,1H3/t14-/m1/s1
InChIKeyAYVJHYQLAWHUQB-CQSZACIVSA-N
XLogP3.33
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 55434759
2-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 78782428
methyl 2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]benzoate
CID 109006552
1-(4-ethyl-1,3-thiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea
CID 154858236
2-[2-(4-hydroxypiperidin-1-yl)anilino]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 94631571
1-(3-methylpiperidin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109006548
N-(1-pyridin-4-ylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-amine
CID 167902629
4-chloro-N-[2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]phenyl]benzamide
CID 55898345
2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43037378
2-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109006563
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea
CID 71907606
2-[3-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 166234009

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone?
The IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone (CID 97092380) is 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone.
What is the SMILES notation for 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone?
The canonical SMILES for 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone is C[C@@H]1CCCN(C(=O)CNc2cccc3c2CN(c2nccs2)C3)C1.
What is the InChIKey of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone?
The InChIKey is AYVJHYQLAWHUQB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-14-4-3-8-22(11-14)18(24)10-21-17-6-2-5-15-12-23(13-16(15)17)19-20-7-9-25-19/h2,5-7,9,14,21H,3-4,8,10-13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone?
1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone has a molecular weight of 356.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone is sourced from PubChem (CID 97092380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).