N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide

C21H28N4O3S — CID 30486268

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)18-13-29-20(23-18)12-25-8-6-24(7-9-25)11-19(26)22-15-4-5-16-17(10-15)28-14-27-16/h4-5,10,13H,6-9,11-12,14H2,1-3H3,(H,22,26)
InChIKeyNRBCBAWTYPQIRC-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 30486268) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
PubChem CID30486268
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)18-13-29-20(23-18)12-25-8-6-24(7-9-25)11-19(26)22-15-4-5-16-17(10-15)28-14-27-16/h4-5,10,13H,6-9,11-12,14H2,1-3H3,(H,22,26)
InChIKeyNRBCBAWTYPQIRC-UHFFFAOYSA-N
XLogP2.93
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide (CID 30486268) is N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide is CC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is NRBCBAWTYPQIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-21(2,3)18-13-29-20(23-18)12-25-8-6-24(7-9-25)11-19(26)22-15-4-5-16-17(10-15)28-14-27-16/h4-5,10,13H,6-9,11-12,14H2,1-3H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30486268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).