4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol

C16H29N3OS — CID 110931935

IUPAC4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
SMILESCC(C)(C)c1nc(CN2CCN(CCCCO)CC2)cs1
InChIInChI=1S/C16H29N3OS/c1-16(2,3)15-17-14(13-21-15)12-19-9-7-18(8-10-19)6-4-5-11-20/h13,20H,4-12H2,1-3H3
InChIKeyHBBZZTYGYASJTF-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.33
Rot. Bonds6

About 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol

4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol (PubChem CID 110931935) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
PubChem CID110931935
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
SMILESCC(C)(C)c1nc(CN2CCN(CCCCO)CC2)cs1
InChIInChI=1S/C16H29N3OS/c1-16(2,3)15-17-14(13-21-15)12-19-9-7-18(8-10-19)6-4-5-11-20/h13,20H,4-12H2,1-3H3
InChIKeyHBBZZTYGYASJTF-UHFFFAOYSA-N
XLogP2.33
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol?
The IUPAC name of 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol (CID 110931935) is 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol?
The canonical SMILES for 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol is CC(C)(C)c1nc(CN2CCN(CCCCO)CC2)cs1.
What is the InChIKey of 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol?
The InChIKey is HBBZZTYGYASJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-16(2,3)15-17-14(13-21-15)12-19-9-7-18(8-10-19)6-4-5-11-20/h13,20H,4-12H2,1-3H3.
What are the key properties of 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol?
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol has a molecular weight of 311.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 110931935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).