5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine

C30H22FN5S — CID 90094565

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3ccc(-c4cccnc4)nc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C30H22FN5S/c1-19-11-22(5-7-26(19)31)30-25(21-6-9-28-29(12-21)37-18-36-28)13-24(17-35-30)33-14-20-4-8-27(34-15-20)23-3-2-10-32-16-23/h2-13,15-18,33H,14H2,1H3
InChIKeyRGCSPWCZNPSJRX-UHFFFAOYSA-N
MW503.61 g/mol
LogP7.54
Rot. Bonds6

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine (PubChem CID 90094565) has the molecular formula C30H22FN5S and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine
PubChem CID90094565
Molecular FormulaC30H22FN5S
Molecular Weight503.61 g/mol
Exact Mass503.16
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3ccc(-c4cccnc4)nc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C30H22FN5S/c1-19-11-22(5-7-26(19)31)30-25(21-6-9-28-29(12-21)37-18-36-28)13-24(17-35-30)33-14-20-4-8-27(34-15-20)23-3-2-10-32-16-23/h2-13,15-18,33H,14H2,1H3
InChIKeyRGCSPWCZNPSJRX-UHFFFAOYSA-N
XLogP7.54
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine with MolForge

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Related Compounds

2-[4-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
CID 71292342
US20230303553, Example 13
CID 169073898
(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313965
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977038
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
CID 70977756
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70978084
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123311744
US10660877, Example 688
CID 134329659
US20230303553, Example 8
CID 156779616
US20230303553, Example 2
CID 169073850
US20230303553, Example 41
CID 169073853
US20230303553, Example 45
CID 169073855

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine (CID 90094565) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine is Cc1cc(-c2ncc(NCc3ccc(-c4cccnc4)nc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine?
The InChIKey is RGCSPWCZNPSJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5S/c1-19-11-22(5-7-26(19)31)30-25(21-6-9-28-29(12-21)37-18-36-28)13-24(17-35-30)33-14-20-4-8-27(34-15-20)23-3-2-10-32-16-23/h2-13,15-18,33H,14H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine has a molecular weight of 503.61 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine is sourced from PubChem (CID 90094565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).