1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

C13H17F2N5OS — CID 95616351

IUPAC1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCc1nc([C@H](C)NC(=O)NCCc2nccn2C(F)F)cs1
InChIInChI=1S/C13H17F2N5OS/c1-8(10-7-22-9(2)19-10)18-13(21)17-4-3-11-16-5-6-20(11)12(14)15/h5-8,12H,3-4H2,1-2H3,(H2,17,18,21)/t8-/m0/s1
InChIKeyXEIJTKABGGORPF-QMMMGPOBSA-N
MW329.38 g/mol
LogP2.65
Rot. Bonds6

About 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 95616351) has the molecular formula C13H17F2N5OS and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID95616351
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCc1nc([C@H](C)NC(=O)NCCc2nccn2C(F)F)cs1
InChIInChI=1S/C13H17F2N5OS/c1-8(10-7-22-9(2)19-10)18-13(21)17-4-3-11-16-5-6-20(11)12(14)15/h5-8,12H,3-4H2,1-2H3,(H2,17,18,21)/t8-/m0/s1
InChIKeyXEIJTKABGGORPF-QMMMGPOBSA-N
XLogP2.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (CID 95616351) is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is Cc1nc([C@H](C)NC(=O)NCCc2nccn2C(F)F)cs1.
What is the InChIKey of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is XEIJTKABGGORPF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-8(10-7-22-9(2)19-10)18-13(21)17-4-3-11-16-5-6-20(11)12(14)15/h5-8,12H,3-4H2,1-2H3,(H2,17,18,21)/t8-/m0/s1.
What are the key properties of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 329.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 95616351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).