2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol

C21H38N4OS — CID 29029731

IUPAC2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)c1csc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)n1
InChIInChI=1S/C21H38N4OS/c1-16(2)20-15-27-21(22-20)14-23-10-11-25(19(13-23)7-12-26)18-5-8-24(9-6-18)17(3)4/h15-19,26H,5-14H2,1-4H3/t19-/m0/s1
InChIKeyHVHWVSYULVLTNU-IBGZPJMESA-N
MW394.63 g/mol
LogP3.01
Rot. Bonds7

About 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 29029731) has the molecular formula C21H38N4OS and a molecular weight of 394.63 g/mol. Its IUPAC name is 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID29029731
Molecular FormulaC21H38N4OS
Molecular Weight394.63 g/mol
Exact Mass394.28
IUPAC Name2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)c1csc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)n1
InChIInChI=1S/C21H38N4OS/c1-16(2)20-15-27-21(22-20)14-23-10-11-25(19(13-23)7-12-26)18-5-8-24(9-6-18)17(3)4/h15-19,26H,5-14H2,1-4H3/t19-/m0/s1
InChIKeyHVHWVSYULVLTNU-IBGZPJMESA-N
XLogP3.01
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol (CID 29029731) is 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol is CC(C)c1csc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)n1.
What is the InChIKey of 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is HVHWVSYULVLTNU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H38N4OS/c1-16(2)20-15-27-21(22-20)14-23-10-11-25(19(13-23)7-12-26)18-5-8-24(9-6-18)17(3)4/h15-19,26H,5-14H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 394.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1-propan-2-ylpiperidin-4-yl)-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).