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

C18H22N4O3S — CID 31629348

IUPACN-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C18H22N4O3S/c1-13(23)19-18-20-15(11-26-18)10-22-6-4-21(5-7-22)9-14-2-3-16-17(8-14)25-12-24-16/h2-3,8,11H,4-7,9-10,12H2,1H3,(H,19,20,23)
InChIKeyWDPQRSUBTQUDKA-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.15
Rot. Bonds5

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

N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 31629348) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID31629348
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C18H22N4O3S/c1-13(23)19-18-20-15(11-26-18)10-22-6-4-21(5-7-22)9-14-2-3-16-17(8-14)25-12-24-16/h2-3,8,11H,4-7,9-10,12H2,1H3,(H,19,20,23)
InChIKeyWDPQRSUBTQUDKA-UHFFFAOYSA-N
XLogP2.15
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
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]-N-phenylacetamide
CID 17443677
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 29173351
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22199720
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 30182915
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 29173319
3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 30192815
2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 43521730
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22199717
N-(1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30741112
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940867
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90506048

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]acetamide?
The IUPAC name of N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 31629348) is N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(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]acetamide?
The InChIKey is WDPQRSUBTQUDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13(23)19-18-20-15(11-26-18)10-22-6-4-21(5-7-22)9-14-2-3-16-17(8-14)25-12-24-16/h2-3,8,11H,4-7,9-10,12H2,1H3,(H,19,20,23).
What are the key properties of N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 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]acetamide is sourced from PubChem (CID 31629348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).