2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C21H27N5O4S — CID 22199719

IUPAC2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc1C(=O)N(C)C
InChIInChI=1S/C21H27N5O4S/c1-14-19(20(28)24(2)3)31-21(22-14)23-18(27)12-26-8-6-25(7-9-26)11-15-4-5-16-17(10-15)30-13-29-16/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23,27)
InChIKeyZAZLYRGNZUZIQG-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.64
Rot. Bonds6

About 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 22199719) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID22199719
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc1C(=O)N(C)C
InChIInChI=1S/C21H27N5O4S/c1-14-19(20(28)24(2)3)31-21(22-14)23-18(27)12-26-8-6-25(7-9-26)11-15-4-5-16-17(10-15)30-13-29-16/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23,27)
InChIKeyZAZLYRGNZUZIQG-UHFFFAOYSA-N
XLogP1.64
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22199720
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17066480
N,N,4-trimethyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 22199140
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22199717
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2518924
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 8531597
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 22199719) is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc1C(=O)N(C)C.
What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZAZLYRGNZUZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14-19(20(28)24(2)3)31-21(22-14)23-18(27)12-26-8-6-25(7-9-26)11-15-4-5-16-17(10-15)30-13-29-16/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23,27).
What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 22199719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).