2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide

C28H24N4O3S — CID 86766336

IUPAC2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C28H24N4O3S/c1-34-21-12-8-19(9-13-21)16-18-29-26(33)23-5-4-17-30-27(23)35-22-14-10-20(11-15-22)31-28-32-24-6-2-3-7-25(24)36-28/h2-15,17H,16,18H2,1H3,(H,29,33)(H,31,32)
InChIKeyDXWXWZFKYAEOAV-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.21
Rot. Bonds9

About 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide

2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 86766336) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID86766336
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C28H24N4O3S/c1-34-21-12-8-19(9-13-21)16-18-29-26(33)23-5-4-17-30-27(23)35-22-14-10-20(11-15-22)31-28-32-24-6-2-3-7-25(24)36-28/h2-15,17H,16,18H2,1H3,(H,29,33)(H,31,32)
InChIKeyDXWXWZFKYAEOAV-UHFFFAOYSA-N
XLogP6.21
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide (CID 86766336) is 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is DXWXWZFKYAEOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-34-21-12-8-19(9-13-21)16-18-29-26(33)23-5-4-17-30-27(23)35-22-14-10-20(11-15-22)31-28-32-24-6-2-3-7-25(24)36-28/h2-15,17H,16,18H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 86766336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).