5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole

C28H25FN6S — CID 162143310

IUPAC5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4sc(C)nc4c3)ncc3c2ncn3CC2CCN(C)CC2)cc1F
InChIInChI=1S/C28H25FN6S/c1-17-33-23-13-20(5-7-25(23)36-17)27-26(19-4-6-22(30-2)21(29)12-19)28-24(14-31-27)35(16-32-28)15-18-8-10-34(3)11-9-18/h4-7,12-14,16,18H,8-11,15H2,1,3H3
InChIKeyZKFGUYFFXQVBIS-UHFFFAOYSA-N
MW496.62 g/mol
LogP6.72
Rot. Bonds4

About 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole

5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole (PubChem CID 162143310) has the molecular formula C28H25FN6S and a molecular weight of 496.62 g/mol. Its IUPAC name is 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole
PubChem CID162143310
Molecular FormulaC28H25FN6S
Molecular Weight496.62 g/mol
Exact Mass496.18
IUPAC Name5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc4sc(C)nc4c3)ncc3c2ncn3CC2CCN(C)CC2)cc1F
InChIInChI=1S/C28H25FN6S/c1-17-33-23-13-20(5-7-25(23)36-17)27-26(19-4-6-22(30-2)21(29)12-19)28-24(14-31-27)35(16-32-28)15-18-8-10-34(3)11-9-18/h4-7,12-14,16,18H,8-11,15H2,1,3H3
InChIKeyZKFGUYFFXQVBIS-UHFFFAOYSA-N
XLogP6.72
TPSA51.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole (CID 162143310) is 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole is [C-]#[N+]c1ccc(-c2c(-c3ccc4sc(C)nc4c3)ncc3c2ncn3CC2CCN(C)CC2)cc1F.
What is the InChIKey of 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole?
The InChIKey is ZKFGUYFFXQVBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6S/c1-17-33-23-13-20(5-7-25(23)36-17)27-26(19-4-6-22(30-2)21(29)12-19)28-24(14-31-27)35(16-32-28)15-18-8-10-34(3)11-9-18/h4-7,12-14,16,18H,8-11,15H2,1,3H3.
What are the key properties of 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole?
5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole has a molecular weight of 496.62 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(3-fluoro-4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 162143310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).