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

C23H21ClFN3O3S — CID 118344474

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(F)c1
InChIInChI=1S/C23H21ClFN3O3S/c1-14(28-22(29)16-8-9-26-21(25)10-16)2-6-18-12-27-23(32-18)31-20-7-5-17(11-19(20)24)30-13-15-3-4-15/h2,5-12,14-15H,3-4,13H2,1H3,(H,28,29)/b6-2+/t14-/m0/s1
InChIKeyIREQVVZHERELGZ-XCVZWFEFSA-N
MW473.96 g/mol
LogP5.74
Rot. Bonds9

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

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118344474) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID118344474
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(F)c1
InChIInChI=1S/C23H21ClFN3O3S/c1-14(28-22(29)16-8-9-26-21(25)10-16)2-6-18-12-27-23(32-18)31-20-7-5-17(11-19(20)24)30-13-15-3-4-15/h2,5-12,14-15H,3-4,13H2,1H3,(H,28,29)/b6-2+/t14-/m0/s1
InChIKeyIREQVVZHERELGZ-XCVZWFEFSA-N
XLogP5.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide (CID 118344474) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1ccnc(F)c1.
What is the InChIKey of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is IREQVVZHERELGZ-XCVZWFEFSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-14(28-22(29)16-8-9-26-21(25)10-16)2-6-18-12-27-23(32-18)31-20-7-5-17(11-19(20)24)30-13-15-3-4-15/h2,5-12,14-15H,3-4,13H2,1H3,(H,28,29)/b6-2+/t14-/m0/s1.
What are the key properties of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide?
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 473.96 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-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118344474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).