2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide

C25H23FN4O5S — CID 137408477

IUPAC2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
SMILESCC(C)(O)COc1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc2c1
InChIInChI=1S/C25H23FN4O5S/c1-25(2,33)13-34-15-6-8-20-18(12-15)29-24(36-20)30-21(31)11-14-5-7-19(17(26)10-14)35-23-16(22(27)32)4-3-9-28-23/h3-10,12,33H,11,13H2,1-2H3,(H2,27,32)(H,29,30,31)
InChIKeyXQTRUWLRTRKZIF-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.05
Rot. Bonds9

About 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide

2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 137408477) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
PubChem CID137408477
Molecular FormulaC25H23FN4O5S
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
SMILESCC(C)(O)COc1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc2c1
InChIInChI=1S/C25H23FN4O5S/c1-25(2,33)13-34-15-6-8-20-18(12-15)29-24(36-20)30-21(31)11-14-5-7-19(17(26)10-14)35-23-16(22(27)32)4-3-9-28-23/h3-10,12,33H,11,13H2,1-2H3,(H2,27,32)(H,29,30,31)
InChIKeyXQTRUWLRTRKZIF-UHFFFAOYSA-N
XLogP4.05
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide with MolForge

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Related Compounds

4-(2-(3-Tert-butylphenylamino)benzo[d]thiazol-5-yloxy)picolinamide
CID 54581731
4-(2-(4-butylphenylamino)benzo[d]thiazol-5-yloxy)-N-methylpicolinamide
CID 21037247
N-methyl-4-(2-(p-tolylamino)benzo[d]thiazol-5-yloxy)picolinamide
CID 22040960
4-(2-(4-isopropylphenylamino)benzo[d]thiazol-5-yloxy)-N-methylpicolinamide
CID 22041260
N-(5-methoxybenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 16030780
2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 86766336
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 90155216
US11306081, Example 151
CID 137408458
US11306081, Example 001
CID 137408490
US11306081, Example 020
CID 137408491
US11306081, Example 004
CID 137408497
US11306081, Example 021
CID 137408503

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide (CID 137408477) is 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide is CC(C)(O)COc1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)nc2c1.
What is the InChIKey of 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is XQTRUWLRTRKZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c1-25(2,33)13-34-15-6-8-20-18(12-15)29-24(36-20)30-21(31)11-14-5-7-19(17(26)10-14)35-23-16(22(27)32)4-3-9-28-23/h3-10,12,33H,11,13H2,1-2H3,(H2,27,32)(H,29,30,31).
What are the key properties of 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[[5-(2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137408477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).