N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide

C23H24N4O3S — CID 649023

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3S/c28-22(24-13-17-6-7-20-21(12-17)30-16-29-20)14-26-8-10-27(11-9-26)23-25-19(15-31-23)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14,16H2,(H,24,28)
InChIKeyWQNRABNOJWBXPJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.98
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide (PubChem CID 649023) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
PubChem CID649023
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3S/c28-22(24-13-17-6-7-20-21(12-17)30-16-29-20)14-26-8-10-27(11-9-26)23-25-19(15-31-23)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14,16H2,(H,24,28)
InChIKeyWQNRABNOJWBXPJ-UHFFFAOYSA-N
XLogP2.98
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 16245514
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144346
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-N-propyl-1H-imidazole-2-carboxamide
CID 136042368
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 142727014
N-Benzo[1,3]dioxol-5-ylmethyl-2-{1-[2-(2,6-dimethyl-piperidin-1-yl)-2-oxo-ethyl]-1H-benzoimidazol-2-ylsulfanyl}-acetamide
CID 649715
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)cyclopropanecarboxamide
CID 861897
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
N-[4-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3-thiazol-4-YL)phenyl]acetamide
CID 1092450
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide (CID 649023) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
The InChIKey is WQNRABNOJWBXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-22(24-13-17-6-7-20-21(12-17)30-16-29-20)14-26-8-10-27(11-9-26)23-25-19(15-31-23)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14,16H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 2.98, 6 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-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 649023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).