2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol

C19H30N2OS2 — CID 28953278

IUPAC2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCc1ccc(CN2CCN(C3CSCCSC3)C[C@@H]2CCO)cc1
InChIInChI=1S/C19H30N2OS2/c1-16-2-4-17(5-3-16)12-20-7-8-21(13-18(20)6-9-22)19-14-23-10-11-24-15-19/h2-5,18-19,22H,6-15H2,1H3/t18-/m0/s1
InChIKeyDMRAQLJKUMQEOL-SFHVURJKSA-N
MW366.60 g/mol
LogP2.71
Rot. Bonds5

About 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 28953278) has the molecular formula C19H30N2OS2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID28953278
Molecular FormulaC19H30N2OS2
Molecular Weight366.60 g/mol
Exact Mass366.18
IUPAC Name2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCc1ccc(CN2CCN(C3CSCCSC3)C[C@@H]2CCO)cc1
InChIInChI=1S/C19H30N2OS2/c1-16-2-4-17(5-3-16)12-20-7-8-21(13-18(20)6-9-22)19-14-23-10-11-24-15-19/h2-5,18-19,22H,6-15H2,1H3/t18-/m0/s1
InChIKeyDMRAQLJKUMQEOL-SFHVURJKSA-N
XLogP2.71
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45233527
2-[(2S)-1-[(4-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl]ethanol
CID 92666914
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
CID 98573458
2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228412
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365
2-[4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45233166
2-[(2R)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 7447550
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45198634
2-[(2S)-4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 95861110
2-[(2R)-4-(1,4-dithiepan-6-yl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98617749
2-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-methoxyphenol
CID 29087860

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 28953278) is 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol is Cc1ccc(CN2CCN(C3CSCCSC3)C[C@@H]2CCO)cc1.
What is the InChIKey of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is DMRAQLJKUMQEOL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H30N2OS2/c1-16-2-4-17(5-3-16)12-20-7-8-21(13-18(20)6-9-22)19-14-23-10-11-24-15-19/h2-5,18-19,22H,6-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 366.60 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 28953278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).