2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C18H19FN4S — CID 126803267

IUPAC2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCn1cnc(CNC2CCCc3sc(-c4ccc(F)cc4)nc32)c1
InChIInChI=1S/C18H19FN4S/c1-23-10-14(21-11-23)9-20-15-3-2-4-16-17(15)22-18(24-16)12-5-7-13(19)8-6-12/h5-8,10-11,15,20H,2-4,9H2,1H3
InChIKeyOLMVBZVNQSDNGV-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.85
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 126803267) has the molecular formula C18H19FN4S and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID126803267
Molecular FormulaC18H19FN4S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Name2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCn1cnc(CNC2CCCc3sc(-c4ccc(F)cc4)nc32)c1
InChIInChI=1S/C18H19FN4S/c1-23-10-14(21-11-23)9-20-15-3-2-4-16-17(15)22-18(24-16)12-5-7-13(19)8-6-12/h5-8,10-11,15,20H,2-4,9H2,1H3
InChIKeyOLMVBZVNQSDNGV-UHFFFAOYSA-N
XLogP3.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 126803267) is 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is Cn1cnc(CNC2CCCc3sc(-c4ccc(F)cc4)nc32)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is OLMVBZVNQSDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S/c1-23-10-14(21-11-23)9-20-15-3-2-4-16-17(15)22-18(24-16)12-5-7-13(19)8-6-12/h5-8,10-11,15,20H,2-4,9H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 342.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 126803267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).