3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline

C28H22FN5OS — CID 15237272

IUPAC3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline
SMILESCc1nc2cnccc2n1-c1ccc(CNc2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIInChI=1S/C28H22FN5OS/c1-18-32-25-16-30-12-11-26(25)34(18)22-8-5-19(6-9-22)15-31-21-3-2-4-23(14-21)35-17-28-33-24-13-20(29)7-10-27(24)36-28/h2-14,16,31H,15,17H2,1H3
InChIKeyJZKBCYVCMPNMIQ-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.67
Rot. Bonds7

About 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline

3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline (PubChem CID 15237272) has the molecular formula C28H22FN5OS and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline
PubChem CID15237272
Molecular FormulaC28H22FN5OS
Molecular Weight495.58 g/mol
Exact Mass495.15
IUPAC Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline
SMILESCc1nc2cnccc2n1-c1ccc(CNc2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIInChI=1S/C28H22FN5OS/c1-18-32-25-16-30-12-11-26(25)34(18)22-8-5-19(6-9-22)15-31-21-3-2-4-23(14-21)35-17-28-33-24-13-20(29)7-10-27(24)36-28/h2-14,16,31H,15,17H2,1H3
InChIKeyJZKBCYVCMPNMIQ-UHFFFAOYSA-N
XLogP6.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline?
The IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline (CID 15237272) is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline.
What is the SMILES notation for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline?
The canonical SMILES for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline is Cc1nc2cnccc2n1-c1ccc(CNc2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1.
What is the InChIKey of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline?
The InChIKey is JZKBCYVCMPNMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5OS/c1-18-32-25-16-30-12-11-26(25)34(18)22-8-5-19(6-9-22)15-31-21-3-2-4-23(14-21)35-17-28-33-24-13-20(29)7-10-27(24)36-28/h2-14,16,31H,15,17H2,1H3.
What are the key properties of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline?
3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline has a molecular weight of 495.58 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline is sourced from PubChem (CID 15237272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).