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

C28H22FN5OS — CID 67838384

IUPAC[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine
SMILESCc1nc2cnccc2n1-c1ccc(C(N)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIInChI=1S/C28H22FN5OS/c1-17-32-24-15-31-12-11-25(24)34(17)21-8-5-18(6-9-21)28(30)19-3-2-4-22(13-19)35-16-27-33-23-14-20(29)7-10-26(23)36-27/h2-15,28H,16,30H2,1H3
InChIKeyHMXYRQPPJFAPTM-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.10
Rot. Bonds6

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

[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine (PubChem CID 67838384) 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]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine
PubChem CID67838384
Molecular FormulaC28H22FN5OS
Molecular Weight495.58 g/mol
Exact Mass495.15
IUPAC Name[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine
SMILESCc1nc2cnccc2n1-c1ccc(C(N)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIInChI=1S/C28H22FN5OS/c1-17-32-24-15-31-12-11-25(24)34(17)21-8-5-18(6-9-21)28(30)19-3-2-4-22(13-19)35-16-27-33-23-14-20(29)7-10-26(23)36-27/h2-15,28H,16,30H2,1H3
InChIKeyHMXYRQPPJFAPTM-UHFFFAOYSA-N
XLogP6.10
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.10
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]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine?
The IUPAC name of [3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine (CID 67838384) is [3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine.
What is the SMILES notation for [3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine?
The canonical SMILES for [3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine is Cc1nc2cnccc2n1-c1ccc(C(N)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1.
What is the InChIKey of [3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine?
The InChIKey is HMXYRQPPJFAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5OS/c1-17-32-24-15-31-12-11-25(24)34(17)21-8-5-18(6-9-21)28(30)19-3-2-4-22(13-19)35-16-27-33-23-14-20(29)7-10-26(23)36-27/h2-15,28H,16,30H2,1H3.
What are the key properties of [3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine?
[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine has a molecular weight of 495.58 g/mol, XLogP of 6.10, 6 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]phenyl]-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanamine is sourced from PubChem (CID 67838384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).