(E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide

C23H23FN4O3S — CID 126568555

IUPAC(E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide
SMILESCOc1ncc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2F)s1
InChIInChI=1S/C23H23FN4O3S/c1-30-23-26-14-21(32-23)18-6-7-25-13-17(18)3-5-22(29)27-20-4-2-16(12-19(20)24)15-28-8-10-31-11-9-28/h2-7,12-14H,8-11,15H2,1H3,(H,27,29)/b5-3+
InChIKeyNXMFPECAPCMZDK-HWKANZROSA-N
MW454.53 g/mol
LogP3.84
Rot. Bonds7

About (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568555) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568555
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name(E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide
SMILESCOc1ncc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2F)s1
InChIInChI=1S/C23H23FN4O3S/c1-30-23-26-14-21(32-23)18-6-7-25-13-17(18)3-5-22(29)27-20-4-2-16(12-19(20)24)15-28-8-10-31-11-9-28/h2-7,12-14H,8-11,15H2,1H3,(H,27,29)/b5-3+
InChIKeyNXMFPECAPCMZDK-HWKANZROSA-N
XLogP3.84
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide (CID 126568555) is (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide is COc1ncc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2F)s1.
What is the InChIKey of (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is NXMFPECAPCMZDK-HWKANZROSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-30-23-26-14-21(32-23)18-6-7-25-13-17(18)3-5-22(29)27-20-4-2-16(12-19(20)24)15-28-8-10-31-11-9-28/h2-7,12-14H,8-11,15H2,1H3,(H,27,29)/b5-3+.
What are the key properties of (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).