[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

C18H18FN5O2S — CID 122258231

IUPAC[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CCCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C18H18FN5O2S/c1-12-15(27-18(22-12)23-6-2-3-7-23)16(25)24-8-4-5-14(11-24)26-17-20-9-13(19)10-21-17/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3
InChIKeyNIUFIFHGHHKQMP-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.85
Rot. Bonds4

About [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (PubChem CID 122258231) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
PubChem CID122258231
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CCCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C18H18FN5O2S/c1-12-15(27-18(22-12)23-6-2-3-7-23)16(25)24-8-4-5-14(11-24)26-17-20-9-13(19)10-21-17/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3
InChIKeyNIUFIFHGHHKQMP-UHFFFAOYSA-N
XLogP2.85
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (CID 122258231) is [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-n2cccc2)sc1C(=O)N1CCCC(Oc2ncc(F)cn2)C1.
What is the InChIKey of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is NIUFIFHGHHKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-12-15(27-18(22-12)23-6-2-3-7-23)16(25)24-8-4-5-14(11-24)26-17-20-9-13(19)10-21-17/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3.
What are the key properties of [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 387.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 122258231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).