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

C23H22Cl2N4O3S — CID 22199717

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C23H22Cl2N4O3S/c24-16-2-3-17(18(25)10-16)19-13-33-23(26-19)27-22(30)12-29-7-5-28(6-8-29)11-15-1-4-20-21(9-15)32-14-31-20/h1-4,9-10,13H,5-8,11-12,14H2,(H,26,27,30)
InChIKeyBFSKZEPNOZBJAX-UHFFFAOYSA-N
MW505.43 g/mol
LogP4.60
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 22199717) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID22199717
Molecular FormulaC23H22Cl2N4O3S
Molecular Weight505.43 g/mol
Exact Mass504.08
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C23H22Cl2N4O3S/c24-16-2-3-17(18(25)10-16)19-13-33-23(26-19)27-22(30)12-29-7-5-28(6-8-29)11-15-1-4-20-21(9-15)32-14-31-20/h1-4,9-10,13H,5-8,11-12,14H2,(H,26,27,30)
InChIKeyBFSKZEPNOZBJAX-UHFFFAOYSA-N
XLogP4.60
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22194453
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198434
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 22199040
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-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22199238
2-(4-chlorophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1290422
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22195400
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194824
2-(4-benzylpiperazin-1-yl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198171
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197983
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 22199717) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is BFSKZEPNOZBJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c24-16-2-3-17(18(25)10-16)19-13-33-23(26-19)27-22(30)12-29-7-5-28(6-8-29)11-15-1-4-20-21(9-15)32-14-31-20/h1-4,9-10,13H,5-8,11-12,14H2,(H,26,27,30).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 505.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 22199717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).