N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide

C22H21ClFN3O3S — CID 118344486

IUPACN-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccncc3F)s2)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O3S/c1-3-10-29-15-5-7-20(18(23)11-15)30-22-26-12-16(31-22)6-4-14(2)27-21(28)17-8-9-25-13-19(17)24/h4-9,11-14H,3,10H2,1-2H3,(H,27,28)/b6-4+/t14-/m0/s1
InChIKeySTDWVIYPLCGELA-YVZNUBBCSA-N
MW461.95 g/mol
LogP5.74
Rot. Bonds9

About N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide

N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 118344486) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide
PubChem CID118344486
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC NameN-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccncc3F)s2)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O3S/c1-3-10-29-15-5-7-20(18(23)11-15)30-22-26-12-16(31-22)6-4-14(2)27-21(28)17-8-9-25-13-19(17)24/h4-9,11-14H,3,10H2,1-2H3,(H,27,28)/b6-4+/t14-/m0/s1
InChIKeySTDWVIYPLCGELA-YVZNUBBCSA-N
XLogP5.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide (CID 118344486) is N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide is CCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccncc3F)s2)c(Cl)c1.
What is the InChIKey of N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide?
The InChIKey is STDWVIYPLCGELA-YVZNUBBCSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-3-10-29-15-5-7-20(18(23)11-15)30-22-26-12-16(31-22)6-4-14(2)27-21(28)17-8-9-25-13-19(17)24/h4-9,11-14H,3,10H2,1-2H3,(H,27,28)/b6-4+/t14-/m0/s1.
What are the key properties of N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide?
N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118344486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).