5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine

C29H21FN4S — CID 90094472

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc4ccccc4c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C29H21FN4S/c1-18-10-22(6-8-25(18)30)29-24(20-7-9-27-28(12-20)35-17-34-27)13-23(16-33-29)31-14-19-11-21-4-2-3-5-26(21)32-15-19/h2-13,15-17,31H,14H2,1H3
InChIKeyXYFBPGVHAHNNGW-UHFFFAOYSA-N
MW476.58 g/mol
LogP7.63
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine (PubChem CID 90094472) has the molecular formula C29H21FN4S and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine
PubChem CID90094472
Molecular FormulaC29H21FN4S
Molecular Weight476.58 g/mol
Exact Mass476.15
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc4ccccc4c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C29H21FN4S/c1-18-10-22(6-8-25(18)30)29-24(20-7-9-27-28(12-20)35-17-34-27)13-23(16-33-29)31-14-19-11-21-4-2-3-5-26(21)32-15-19/h2-13,15-17,31H,14H2,1H3
InChIKeyXYFBPGVHAHNNGW-UHFFFAOYSA-N
XLogP7.63
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine (CID 90094472) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3cnc4ccccc4c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine?
The InChIKey is XYFBPGVHAHNNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4S/c1-18-10-22(6-8-25(18)30)29-24(20-7-9-27-28(12-20)35-17-34-27)13-23(16-33-29)31-14-19-11-21-4-2-3-5-26(21)32-15-19/h2-13,15-17,31H,14H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine has a molecular weight of 476.58 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90094472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).