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

C23H22N4O5S — CID 117086746

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C23H22N4O5S/c28-22(25-16-2-4-18-20(10-16)32-14-30-18)21-11-24-23(33-21)27-7-5-26(6-8-27)12-15-1-3-17-19(9-15)31-13-29-17/h1-4,9-11H,5-8,12-14H2,(H,25,28)
InChIKeyPDCWXLLRIQTIDO-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.17
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 117086746) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID117086746
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C23H22N4O5S/c28-22(25-16-2-4-18-20(10-16)32-14-30-18)21-11-24-23(33-21)27-7-5-26(6-8-27)12-15-1-3-17-19(9-15)31-13-29-17/h1-4,9-11H,5-8,12-14H2,(H,25,28)
InChIKeyPDCWXLLRIQTIDO-UHFFFAOYSA-N
XLogP3.17
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083810
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
CID 72850721
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide
CID 117083677
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 117086746) is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is PDCWXLLRIQTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c28-22(25-16-2-4-18-20(10-16)32-14-30-18)21-11-24-23(33-21)27-7-5-26(6-8-27)12-15-1-3-17-19(9-15)31-13-29-17/h1-4,9-11H,5-8,12-14H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117086746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).