2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

C22H30N6OS — CID 154460364

IUPAC2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCC(C)(C)CCN1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIInChI=1S/C22H30N6OS/c1-22(2,3)10-13-27-11-8-17(9-12-27)21-24-18(15-30-21)14-29-20-6-4-19(5-7-20)28-16-23-25-26-28/h4-7,15-17H,8-14H2,1-3H3
InChIKeyNYEIONMPVPJPMH-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.31
Rot. Bonds7

About 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 154460364) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID154460364
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCC(C)(C)CCN1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIInChI=1S/C22H30N6OS/c1-22(2,3)10-13-27-11-8-17(9-12-27)21-24-18(15-30-21)14-29-20-6-4-19(5-7-20)28-16-23-25-26-28/h4-7,15-17H,8-14H2,1-3H3
InChIKeyNYEIONMPVPJPMH-UHFFFAOYSA-N
XLogP4.31
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 154460364) is 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is CC(C)(C)CCN1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is NYEIONMPVPJPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-22(2,3)10-13-27-11-8-17(9-12-27)21-24-18(15-30-21)14-29-20-6-4-19(5-7-20)28-16-23-25-26-28/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 426.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutyl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 154460364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).