2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

C17H30N2OS — CID 30722484

IUPAC2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCc1ccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)s1
InChIInChI=1S/C17H30N2OS/c1-14(2)6-8-19-10-9-18(12-16(19)7-11-20)13-17-5-4-15(3)21-17/h4-5,14,16,20H,6-13H2,1-3H3/t16-/m0/s1
InChIKeySZAUZQGITWSIEU-INIZCTEOSA-N
MW310.51 g/mol
LogP2.97
Rot. Bonds7

About 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 30722484) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID30722484
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCc1ccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)s1
InChIInChI=1S/C17H30N2OS/c1-14(2)6-8-19-10-9-18(12-16(19)7-11-20)13-17-5-4-15(3)21-17/h4-5,14,16,20H,6-13H2,1-3H3/t16-/m0/s1
InChIKeySZAUZQGITWSIEU-INIZCTEOSA-N
XLogP2.97
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 45175451
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CID 98586577
2-[(2R)-1-(3-methylbutyl)-4-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 98591177
2-[(2R)-1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233357
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 29149826
2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45239360
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45201049
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
2-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 30673550
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51627138
2-[4-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 45231803

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol (CID 30722484) is 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol is Cc1ccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)s1.
What is the InChIKey of 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is SZAUZQGITWSIEU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-14(2)6-8-19-10-9-18(12-16(19)7-11-20)13-17-5-4-15(3)21-17/h4-5,14,16,20H,6-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 310.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 30722484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).