1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea

C25H30FN5O2S — CID 58137677

IUPAC1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCCn1c(-c2cccc(CN3CCOCC3)c2)cs/c1=N\c1ccc(F)c(C)c1
InChIInChI=1S/C25H30FN5O2S/c1-18-14-21(6-7-22(18)26)29-25-31(9-8-28-24(32)27-2)23(17-34-25)20-5-3-4-19(15-20)16-30-10-12-33-13-11-30/h3-7,14-15,17H,8-13,16H2,1-2H3,(H2,27,28,32)/b29-25-
InChIKeyWIMTVBCMZOLACT-GNVQSUKOSA-N
MW483.61 g/mol
LogP3.66
Rot. Bonds7

About 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea

1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea (PubChem CID 58137677) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea
PubChem CID58137677
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCCn1c(-c2cccc(CN3CCOCC3)c2)cs/c1=N\c1ccc(F)c(C)c1
InChIInChI=1S/C25H30FN5O2S/c1-18-14-21(6-7-22(18)26)29-25-31(9-8-28-24(32)27-2)23(17-34-25)20-5-3-4-19(15-20)16-30-10-12-33-13-11-30/h3-7,14-15,17H,8-13,16H2,1-2H3,(H2,27,28,32)/b29-25-
InChIKeyWIMTVBCMZOLACT-GNVQSUKOSA-N
XLogP3.66
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea (CID 58137677) is 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea is CNC(=O)NCCn1c(-c2cccc(CN3CCOCC3)c2)cs/c1=N\c1ccc(F)c(C)c1.
What is the InChIKey of 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea?
The InChIKey is WIMTVBCMZOLACT-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-18-14-21(6-7-22(18)26)29-25-31(9-8-28-24(32)27-2)23(17-34-25)20-5-3-4-19(15-20)16-30-10-12-33-13-11-30/h3-7,14-15,17H,8-13,16H2,1-2H3,(H2,27,28,32)/b29-25-.
What are the key properties of 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea?
1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea has a molecular weight of 483.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea is sourced from PubChem (CID 58137677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).