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

C18H17FN6OS — CID 90505932

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(Nc2ncccn2)n1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H17FN6OS/c19-13-4-1-2-5-15(13)24-8-10-25(11-9-24)16(26)14-12-27-18(22-14)23-17-20-6-3-7-21-17/h1-7,12H,8-11H2,(H,20,21,22,23)
InChIKeyWURBXULNFXWQAN-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.78
Rot. Bonds4

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

[4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 90505932) has the molecular formula C18H17FN6OS and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
PubChem CID90505932
Molecular FormulaC18H17FN6OS
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(Nc2ncccn2)n1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H17FN6OS/c19-13-4-1-2-5-15(13)24-8-10-25(11-9-24)16(26)14-12-27-18(22-14)23-17-20-6-3-7-21-17/h1-7,12H,8-11H2,(H,20,21,22,23)
InChIKeyWURBXULNFXWQAN-UHFFFAOYSA-N
XLogP2.78
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone (CID 90505932) is [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone is O=C(c1csc(Nc2ncccn2)n1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is WURBXULNFXWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6OS/c19-13-4-1-2-5-15(13)24-8-10-25(11-9-24)16(26)14-12-27-18(22-14)23-17-20-6-3-7-21-17/h1-7,12H,8-11H2,(H,20,21,22,23).
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 384.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 90505932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).