1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone

C21H35N5O2S — CID 100627013

IUPAC1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC(O)(c3csc(CN4CCN(C)CC4)n3)CC2)CC1
InChIInChI=1S/C21H35N5O2S/c1-17(27)25-7-3-18(4-8-25)26-9-5-21(28,6-10-26)19-16-29-20(22-19)15-24-13-11-23(2)12-14-24/h16,18,28H,3-15H2,1-2H3
InChIKeyZWOUPDLOSCWKOV-UHFFFAOYSA-N
MW421.61 g/mol
LogP1.18
Rot. Bonds4

About 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone

1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 100627013) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone
PubChem CID100627013
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC(O)(c3csc(CN4CCN(C)CC4)n3)CC2)CC1
InChIInChI=1S/C21H35N5O2S/c1-17(27)25-7-3-18(4-8-25)26-9-5-21(28,6-10-26)19-16-29-20(22-19)15-24-13-11-23(2)12-14-24/h16,18,28H,3-15H2,1-2H3
InChIKeyZWOUPDLOSCWKOV-UHFFFAOYSA-N
XLogP1.18
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone (CID 100627013) is 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCC(O)(c3csc(CN4CCN(C)CC4)n3)CC2)CC1.
What is the InChIKey of 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is ZWOUPDLOSCWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-17(27)25-7-3-18(4-8-25)26-9-5-21(28,6-10-26)19-16-29-20(22-19)15-24-13-11-23(2)12-14-24/h16,18,28H,3-15H2,1-2H3.
What are the key properties of 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 421.61 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 100627013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).