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

C22H22N4O3S — CID 651738

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O3S/c27-21(23-17-6-7-19-20(12-17)29-15-28-19)13-25-8-10-26(11-9-25)22-24-18(14-30-22)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2,(H,23,27)
InChIKeyQRSQIARFCOHQNS-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.30
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide (PubChem CID 651738) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
PubChem CID651738
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O3S/c27-21(23-17-6-7-19-20(12-17)29-15-28-19)13-25-8-10-26(11-9-25)22-24-18(14-30-22)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2,(H,23,27)
InChIKeyQRSQIARFCOHQNS-UHFFFAOYSA-N
XLogP3.30
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
CID 1085108
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
4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 2531056
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56944680
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
(2,3-Dimethylpiperidin-1-yl)-[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-5-methyl-1,3-thiazol-4-yl]methanone
CID 71818433
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818577
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818578
N-(benzo[d][1,3]dioxol-5-yl)-1-(benzo[d]thiazol-2-yl)piperidine-3-carboxamide
CID 656056
N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
CID 684847

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide (CID 651738) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
The InChIKey is QRSQIARFCOHQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-21(23-17-6-7-19-20(12-17)29-15-28-19)13-25-8-10-26(11-9-25)22-24-18(14-30-22)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.30, 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-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 651738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).