1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea

C18H19F2N5OS — CID 88996644

IUPAC1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea
SMILESCc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1-c1ccccc1
InChIInChI=1S/C18H19F2N5OS/c1-12-16(13-5-3-2-4-6-13)27-18(23-12)24-17(26)21-8-7-14-9-25(11-22-14)10-15(19)20/h2-6,9,11,15H,7-8,10H2,1H3,(H2,21,23,24,26)
InChIKeyAXHVRMFSPMSASF-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.94
Rot. Bonds7

About 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea

1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea (PubChem CID 88996644) has the molecular formula C18H19F2N5OS and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea
PubChem CID88996644
Molecular FormulaC18H19F2N5OS
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea
SMILESCc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1-c1ccccc1
InChIInChI=1S/C18H19F2N5OS/c1-12-16(13-5-3-2-4-6-13)27-18(23-12)24-17(26)21-8-7-14-9-25(11-22-14)10-15(19)20/h2-6,9,11,15H,7-8,10H2,1H3,(H2,21,23,24,26)
InChIKeyAXHVRMFSPMSASF-UHFFFAOYSA-N
XLogP3.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea (CID 88996644) is 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea is Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1-c1ccccc1.
What is the InChIKey of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea?
The InChIKey is AXHVRMFSPMSASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5OS/c1-12-16(13-5-3-2-4-6-13)27-18(23-12)24-17(26)21-8-7-14-9-25(11-22-14)10-15(19)20/h2-6,9,11,15H,7-8,10H2,1H3,(H2,21,23,24,26).
What are the key properties of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea?
1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea has a molecular weight of 391.45 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-(4-methyl-5-phenyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 88996644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).