2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C18H23FN4S — CID 133421226

IUPAC2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCc1ncnc(N2CCCC(c3nc4c(s3)CCCC4)C2)c1F
InChIInChI=1S/C18H23FN4S/c1-2-13-16(19)17(21-11-20-13)23-9-5-6-12(10-23)18-22-14-7-3-4-8-15(14)24-18/h11-12H,2-10H2,1H3
InChIKeyAFYBZEHKQWDXDD-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.90
Rot. Bonds3

About 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 133421226) has the molecular formula C18H23FN4S and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID133421226
Molecular FormulaC18H23FN4S
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCc1ncnc(N2CCCC(c3nc4c(s3)CCCC4)C2)c1F
InChIInChI=1S/C18H23FN4S/c1-2-13-16(19)17(21-11-20-13)23-9-5-6-12(10-23)18-22-14-7-3-4-8-15(14)24-18/h11-12H,2-10H2,1H3
InChIKeyAFYBZEHKQWDXDD-UHFFFAOYSA-N
XLogP3.90
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole with MolForge

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Related Compounds

N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56896547
N-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 132284531
5-(2-chloro-5,6-dimethylpyrimidin-4-yl)-2-(1-fluorocyclopropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 172387043
5-(6-ethyl-5-fluoropyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 75437943
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 103879939
2-Ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 122134050
N-{1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889775
N-cyclopropyl-N-{1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyrimidin-4-amine
CID 126890946
1-[1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129003246
1-[(3R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129400655
1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129400656
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 133420521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 133421226) is 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is CCc1ncnc(N2CCCC(c3nc4c(s3)CCCC4)C2)c1F.
What is the InChIKey of 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is AFYBZEHKQWDXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4S/c1-2-13-16(19)17(21-11-20-13)23-9-5-6-12(10-23)18-22-14-7-3-4-8-15(14)24-18/h11-12H,2-10H2,1H3.
What are the key properties of 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 346.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 133421226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).