N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide

C24H27FN6O2S — CID 169109108

IUPACN-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide
SMILESC=Cc1ncn(CCNC(=O)C2COCCN2)c1/C=C(\C)Nc1ncc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H27FN6O2S/c1-3-19-21(31(15-29-19)10-8-27-23(32)20-14-33-11-9-26-20)12-16(2)30-24-28-13-22(34-24)17-4-6-18(25)7-5-17/h3-7,12-13,15,20,26H,1,8-11,14H2,2H3,(H,27,32)(H,28,30)/b16-12+
InChIKeyNIMXFPWCFHRTAY-FOWTUZBSSA-N
MW482.59 g/mol
LogP3.37
Rot. Bonds9

About N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide

N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide (PubChem CID 169109108) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide
PubChem CID169109108
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC NameN-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide
SMILESC=Cc1ncn(CCNC(=O)C2COCCN2)c1/C=C(\C)Nc1ncc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H27FN6O2S/c1-3-19-21(31(15-29-19)10-8-27-23(32)20-14-33-11-9-26-20)12-16(2)30-24-28-13-22(34-24)17-4-6-18(25)7-5-17/h3-7,12-13,15,20,26H,1,8-11,14H2,2H3,(H,27,32)(H,28,30)/b16-12+
InChIKeyNIMXFPWCFHRTAY-FOWTUZBSSA-N
XLogP3.37
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide?
The IUPAC name of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide (CID 169109108) is N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide.
What is the SMILES notation for N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide?
The canonical SMILES for N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide is C=Cc1ncn(CCNC(=O)C2COCCN2)c1/C=C(\C)Nc1ncc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide?
The InChIKey is NIMXFPWCFHRTAY-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-3-19-21(31(15-29-19)10-8-27-23(32)20-14-33-11-9-26-20)12-16(2)30-24-28-13-22(34-24)17-4-6-18(25)7-5-17/h3-7,12-13,15,20,26H,1,8-11,14H2,2H3,(H,27,32)(H,28,30)/b16-12+.
What are the key properties of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide?
N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 169109108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).