2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide

C22H29N3O3S — CID 175097231

IUPAC2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide
SMILESCC(C)(C)c1nc(N2CCCCC2CC(N)=O)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)20-18(11-14-7-8-16-17(10-14)28-13-27-16)29-21(24-20)25-9-5-4-6-15(25)12-19(23)26/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H2,23,26)
InChIKeyRELASPWTAHXRKT-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.99
Rot. Bonds5

About 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide

2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide (PubChem CID 175097231) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide
PubChem CID175097231
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide
SMILESCC(C)(C)c1nc(N2CCCCC2CC(N)=O)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)20-18(11-14-7-8-16-17(10-14)28-13-27-16)29-21(24-20)25-9-5-4-6-15(25)12-19(23)26/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H2,23,26)
InChIKeyRELASPWTAHXRKT-UHFFFAOYSA-N
XLogP3.99
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
CID 141495352
5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene
CID 174956679
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 141391302
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542524
N-(1,3-benzodioxol-5-ylmethyl)-N-tert-butylcyclopropanecarboxamide
CID 42723822
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
CID 86911654
5-(1,3-benzodioxol-5-ylmethyl)-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxamide
CID 23960532
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethylpiperidin-1-yl)pyridine-3-carboxamide
CID 109234587
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide?
The IUPAC name of 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide (CID 175097231) is 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide.
What is the SMILES notation for 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide?
The canonical SMILES for 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide is CC(C)(C)c1nc(N2CCCCC2CC(N)=O)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide?
The InChIKey is RELASPWTAHXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,3)20-18(11-14-7-8-16-17(10-14)28-13-27-16)29-21(24-20)25-9-5-4-6-15(25)12-19(23)26/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H2,23,26).
What are the key properties of 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide?
2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide is sourced from PubChem (CID 175097231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).