3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C19H20ClN3O3S — CID 55488008

IUPAC3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(CN2CCN(C(=O)C=Cc3cc(Cl)c4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C19H20ClN3O3S/c1-13-21-15(11-27-13)10-22-4-6-23(7-5-22)18(24)3-2-14-8-16(20)19-17(9-14)25-12-26-19/h2-3,8-9,11H,4-7,10,12H2,1H3
InChIKeyUJHWCUNGHFXNEC-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.19
Rot. Bonds4

About 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55488008) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID55488008
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(CN2CCN(C(=O)C=Cc3cc(Cl)c4c(c3)OCO4)CC2)cs1
InChIInChI=1S/C19H20ClN3O3S/c1-13-21-15(11-27-13)10-22-4-6-23(7-5-22)18(24)3-2-14-8-16(20)19-17(9-14)25-12-26-19/h2-3,8-9,11H,4-7,10,12H2,1H3
InChIKeyUJHWCUNGHFXNEC-UHFFFAOYSA-N
XLogP3.19
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39539318
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 34976061
(E)-3-(furan-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 51308010
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 17489474
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226690
ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 55492639
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385
2-(3-chloro-4-hydroxyphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3715141
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 55488008) is 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1nc(CN2CCN(C(=O)C=Cc3cc(Cl)c4c(c3)OCO4)CC2)cs1.
What is the InChIKey of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UJHWCUNGHFXNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-13-21-15(11-27-13)10-22-4-6-23(7-5-22)18(24)3-2-14-8-16(20)19-17(9-14)25-12-26-19/h2-3,8-9,11H,4-7,10,12H2,1H3.
What are the key properties of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 405.91 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55488008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).