1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one

C20H33N3OS3 — CID 78902979

IUPAC1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCCCC3CCSS3)CC2)cs1
InChIInChI=1S/C20H33N3OS3/c1-20(2,3)19-21-16(15-25-19)14-22-9-11-23(12-10-22)18(24)7-5-4-6-17-8-13-26-27-17/h15,17H,4-14H2,1-3H3
InChIKeyQOXYUMSOGYJSOX-UHFFFAOYSA-N
MW427.71 g/mol
LogP4.80
Rot. Bonds7

About 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one

1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one (PubChem CID 78902979) has the molecular formula C20H33N3OS3 and a molecular weight of 427.71 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
PubChem CID78902979
Molecular FormulaC20H33N3OS3
Molecular Weight427.71 g/mol
Exact Mass427.18
IUPAC Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCCCC3CCSS3)CC2)cs1
InChIInChI=1S/C20H33N3OS3/c1-20(2,3)19-21-16(15-25-19)14-22-9-11-23(12-10-22)18(24)7-5-4-6-17-8-13-26-27-17/h15,17H,4-14H2,1-3H3
InChIKeyQOXYUMSOGYJSOX-UHFFFAOYSA-N
XLogP4.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857693
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119857669
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 78902937
5-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60948305
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one (CID 78902979) is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one.
What is the SMILES notation for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The canonical SMILES for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one is CC(C)(C)c1nc(CN2CCN(C(=O)CCCCC3CCSS3)CC2)cs1.
What is the InChIKey of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The InChIKey is QOXYUMSOGYJSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS3/c1-20(2,3)19-21-16(15-25-19)14-22-9-11-23(12-10-22)18(24)7-5-4-6-17-8-13-26-27-17/h15,17H,4-14H2,1-3H3.
What are the key properties of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one has a molecular weight of 427.71 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one is sourced from PubChem (CID 78902979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).