[4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone

C21H25N3O3S2 — CID 138725495

IUPAC[4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESC=Cc1sc(N2CCN(C(=O)c3ccccc3S(=O)(=O)CC)CC2)nc1/C=C\C
InChIInChI=1S/C21H25N3O3S2/c1-4-9-17-18(5-2)28-21(22-17)24-14-12-23(13-15-24)20(25)16-10-7-8-11-19(16)29(26,27)6-3/h4-5,7-11H,2,6,12-15H2,1,3H3/b9-4-
InChIKeyVMAWGDYTCGJSJS-WTKPLQERSA-N
MW431.58 g/mol
LogP3.58
Rot. Bonds6

About [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone

[4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (PubChem CID 138725495) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
PubChem CID138725495
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name[4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESC=Cc1sc(N2CCN(C(=O)c3ccccc3S(=O)(=O)CC)CC2)nc1/C=C\C
InChIInChI=1S/C21H25N3O3S2/c1-4-9-17-18(5-2)28-21(22-17)24-14-12-23(13-15-24)20(25)16-10-7-8-11-19(16)29(26,27)6-3/h4-5,7-11H,2,6,12-15H2,1,3H3/b9-4-
InChIKeyVMAWGDYTCGJSJS-WTKPLQERSA-N
XLogP3.58
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 41028543
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41028536
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133328573
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133333033
(2-aminophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119947337
[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 170402706
(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
CID 66084710
(2-hydroxyphenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 71980627

Frequently Asked Questions

What is the IUPAC name of [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The IUPAC name of [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (CID 138725495) is [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The canonical SMILES for [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is C=Cc1sc(N2CCN(C(=O)c3ccccc3S(=O)(=O)CC)CC2)nc1/C=C\C.
What is the InChIKey of [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The InChIKey is VMAWGDYTCGJSJS-WTKPLQERSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-4-9-17-18(5-2)28-21(22-17)24-14-12-23(13-15-24)20(25)16-10-7-8-11-19(16)29(26,27)6-3/h4-5,7-11H,2,6,12-15H2,1,3H3/b9-4-.
What are the key properties of [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
[4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone has a molecular weight of 431.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-ethenyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is sourced from PubChem (CID 138725495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).