3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one

C22H26N2O3S — CID 30733320

IUPAC3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(CN3CCN(Cc4ccsc4)[C@@H](CCO)C3)c(=O)c2c1
InChIInChI=1S/C22H26N2O3S/c1-16-2-3-21-20(10-16)22(26)18(14-27-21)12-23-6-7-24(19(13-23)4-8-25)11-17-5-9-28-15-17/h2-3,5,9-10,14-15,19,25H,4,6-8,11-13H2,1H3/t19-/m0/s1
InChIKeyBVEHGDUKGVECLJ-IBGZPJMESA-N
MW398.53 g/mol
LogP3.23
Rot. Bonds6

About 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one

3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one (PubChem CID 30733320) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
PubChem CID30733320
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(CN3CCN(Cc4ccsc4)[C@@H](CCO)C3)c(=O)c2c1
InChIInChI=1S/C22H26N2O3S/c1-16-2-3-21-20(10-16)22(26)18(14-27-21)12-23-6-7-24(19(13-23)4-8-25)11-17-5-9-28-15-17/h2-3,5,9-10,14-15,19,25H,4,6-8,11-13H2,1H3/t19-/m0/s1
InChIKeyBVEHGDUKGVECLJ-IBGZPJMESA-N
XLogP3.23
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
CID 45187791
3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one
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2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 30852132
2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
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2-[4-(1-benzofuran-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45213908
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51630860
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 28958065
6-methyl-3-[[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]chromen-4-one
CID 110211179
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51901673
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one
CID 92560038

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one (CID 30733320) is 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one is Cc1ccc2occ(CN3CCN(Cc4ccsc4)[C@@H](CCO)C3)c(=O)c2c1.
What is the InChIKey of 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
The InChIKey is BVEHGDUKGVECLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-2-3-21-20(10-16)22(26)18(14-27-21)12-23-6-7-24(19(13-23)4-8-25)11-17-5-9-28-15-17/h2-3,5,9-10,14-15,19,25H,4,6-8,11-13H2,1H3/t19-/m0/s1.
What are the key properties of 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one has a molecular weight of 398.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one is sourced from PubChem (CID 30733320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).