1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone

C22H25N3O3S — CID 97071464

IUPAC1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cc3csc(-c4ccc(C)o4)n3)C[C@H]2C)c1
InChIInChI=1S/C22H25N3O3S/c1-15-13-24(9-10-25(15)18-5-4-6-19(12-18)27-3)21(26)11-17-14-29-22(23-17)20-8-7-16(2)28-20/h4-8,12,14-15H,9-11,13H2,1-3H3/t15-/m1/s1
InChIKeyYBTJOAHNQDJGEX-OAHLLOKOSA-N
MW411.53 g/mol
LogP4.00
Rot. Bonds5

About 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone

1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 97071464) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID97071464
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cc3csc(-c4ccc(C)o4)n3)C[C@H]2C)c1
InChIInChI=1S/C22H25N3O3S/c1-15-13-24(9-10-25(15)18-5-4-6-19(12-18)27-3)21(26)11-17-14-29-22(23-17)20-8-7-16(2)28-20/h4-8,12,14-15H,9-11,13H2,1-3H3/t15-/m1/s1
InChIKeyYBTJOAHNQDJGEX-OAHLLOKOSA-N
XLogP4.00
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxypiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 56811934
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309
2-(3-methoxyphenyl)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481312
1-(4-tert-butyl-3-hydroxypiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 75447508
1-(4-aminopiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119375215
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 28819374
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119595120
2-methyl-N-[1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidin-3-yl]propanamide
CID 51132636
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 55608796
[5-[(2,5-dimethoxyphenyl)methyl]furan-2-yl]-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methanone
CID 21045914
(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 122116283

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone (CID 97071464) is 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone is COc1cccc(N2CCN(C(=O)Cc3csc(-c4ccc(C)o4)n3)C[C@H]2C)c1.
What is the InChIKey of 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is YBTJOAHNQDJGEX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-13-24(9-10-25(15)18-5-4-6-19(12-18)27-3)21(26)11-17-14-29-22(23-17)20-8-7-16(2)28-20/h4-8,12,14-15H,9-11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone?
1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 97071464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).