[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone

C20H20N6O3S — CID 90506048

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(Nc2ncccn2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N6O3S/c27-18(15-12-30-20(23-15)24-19-21-4-1-5-22-19)26-8-6-25(7-9-26)11-14-2-3-16-17(10-14)29-13-28-16/h1-5,10,12H,6-9,11,13H2,(H,21,22,23,24)
InChIKeyUDIMFHAARLWMHA-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.36
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 90506048) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
PubChem CID90506048
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(Nc2ncccn2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N6O3S/c27-18(15-12-30-20(23-15)24-19-21-4-1-5-22-19)26-8-6-25(7-9-26)11-14-2-3-16-17(10-14)29-13-28-16/h1-5,10,12H,6-9,11,13H2,(H,21,22,23,24)
InChIKeyUDIMFHAARLWMHA-UHFFFAOYSA-N
XLogP2.36
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42875371
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 37321234
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
CID 53336001

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone (CID 90506048) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone is O=C(c1csc(Nc2ncccn2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is UDIMFHAARLWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c27-18(15-12-30-20(23-15)24-19-21-4-1-5-22-19)26-8-6-25(7-9-26)11-14-2-3-16-17(10-14)29-13-28-16/h1-5,10,12H,6-9,11,13H2,(H,21,22,23,24).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 424.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 90506048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).