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

C23H24N4O4S — CID 647738

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
SMILESCOc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1
InChIInChI=1S/C23H24N4O4S/c1-29-18-4-2-3-16(11-18)19-14-32-23(25-19)27-9-7-26(8-10-27)13-22(28)24-17-5-6-20-21(12-17)31-15-30-20/h2-6,11-12,14H,7-10,13,15H2,1H3,(H,24,28)
InChIKeyDNQQUCRDQJQIRD-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.31
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide (PubChem CID 647738) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
PubChem CID647738
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
SMILESCOc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1
InChIInChI=1S/C23H24N4O4S/c1-29-18-4-2-3-16(11-18)19-14-32-23(25-19)27-9-7-26(8-10-27)13-22(28)24-17-5-6-20-21(12-17)31-15-30-20/h2-6,11-12,14H,7-10,13,15H2,1H3,(H,24,28)
InChIKeyDNQQUCRDQJQIRD-UHFFFAOYSA-N
XLogP3.31
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.31
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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
N-(2H-1,3-Benzodioxol-5-YL)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-YL]sulfanyl}acetamide
CID 15990357
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-(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
N-[4-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3-thiazol-4-YL)phenyl]acetamide
CID 1092450

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide (CID 647738) is N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide is COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The InChIKey is DNQQUCRDQJQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-29-18-4-2-3-16(11-18)19-14-32-23(25-19)27-9-7-26(8-10-27)13-22(28)24-17-5-6-20-21(12-17)31-15-30-20/h2-6,11-12,14H,7-10,13,15H2,1H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 647738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).