2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide

C26H21FN4O4S — CID 137408490

IUPAC2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc1-2
InChIInChI=1S/C26H21FN4O4S/c1-34-16-6-7-17-15(13-16)5-9-21-23(17)31-26(36-21)30-22(32)12-14-4-8-20(19(27)11-14)35-25-18(24(28)33)3-2-10-29-25/h2-4,6-8,10-11,13H,5,9,12H2,1H3,(H2,28,33)(H,30,31,32)
InChIKeyUMYRLNVFCTYLFL-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.52
Rot. Bonds7

About 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide

2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 137408490) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
PubChem CID137408490
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC Name2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc1-2
InChIInChI=1S/C26H21FN4O4S/c1-34-16-6-7-17-15(13-16)5-9-21-23(17)31-26(36-21)30-22(32)12-14-4-8-20(19(27)11-14)35-25-18(24(28)33)3-2-10-29-25/h2-4,6-8,10-11,13H,5,9,12H2,1H3,(H2,28,33)(H,30,31,32)
InChIKeyUMYRLNVFCTYLFL-UHFFFAOYSA-N
XLogP4.52
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide (CID 137408490) is 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide is COc1ccc2c(c1)CCc1sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc1-2.
What is the InChIKey of 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is UMYRLNVFCTYLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c1-34-16-6-7-17-15(13-16)5-9-21-23(17)31-26(36-21)30-22(32)12-14-4-8-20(19(27)11-14)35-25-18(24(28)33)3-2-10-29-25/h2-4,6-8,10-11,13H,5,9,12H2,1H3,(H2,28,33)(H,30,31,32).
What are the key properties of 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137408490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).