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

C24H26N4O3S — CID 17443677

IUPACN-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C24H26N4O3S/c1-18(29)28(21-5-3-2-4-6-21)24-25-20(16-32-24)15-27-11-9-26(10-12-27)14-19-7-8-22-23(13-19)31-17-30-22/h2-8,13,16H,9-12,14-15,17H2,1H3
InChIKeyAEECOCPFRIOESL-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.87
Rot. Bonds6

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

N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 17443677) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID17443677
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C24H26N4O3S/c1-18(29)28(21-5-3-2-4-6-21)24-25-20(16-32-24)15-27-11-9-26(10-12-27)14-19-7-8-22-23(13-19)31-17-30-22/h2-8,13,16H,9-12,14-15,17H2,1H3
InChIKeyAEECOCPFRIOESL-UHFFFAOYSA-N
XLogP3.87
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
N-[4-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8596103
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylprop-2-enamide
CID 24655997
N-[4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 78815351
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8858552
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
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-benzyl-1,3-thiazole-4-carboxamide
CID 117083677

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 17443677) is N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1.
What is the InChIKey of N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is AEECOCPFRIOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-18(29)28(21-5-3-2-4-6-21)24-25-20(16-32-24)15-27-11-9-26(10-12-27)14-19-7-8-22-23(13-19)31-17-30-22/h2-8,13,16H,9-12,14-15,17H2,1H3.
What are the key properties of N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 450.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 17443677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).