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

C14H19F2N5OS — CID 95598221

IUPAC1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCC[C@H](NC(=O)NCCc1nccn1C(F)F)c1nc(C)cs1
InChIInChI=1S/C14H19F2N5OS/c1-3-10(12-19-9(2)8-23-12)20-14(22)18-5-4-11-17-6-7-21(11)13(15)16/h6-8,10,13H,3-5H2,1-2H3,(H2,18,20,22)/t10-/m0/s1
InChIKeyYEBZPNVKSQKZKP-JTQLQIEISA-N
MW343.40 g/mol
LogP3.04
Rot. Bonds7

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

1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 95598221) has the molecular formula C14H19F2N5OS and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID95598221
Molecular FormulaC14H19F2N5OS
Molecular Weight343.40 g/mol
Exact Mass343.13
IUPAC Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCC[C@H](NC(=O)NCCc1nccn1C(F)F)c1nc(C)cs1
InChIInChI=1S/C14H19F2N5OS/c1-3-10(12-19-9(2)8-23-12)20-14(22)18-5-4-11-17-6-7-21(11)13(15)16/h6-8,10,13H,3-5H2,1-2H3,(H2,18,20,22)/t10-/m0/s1
InChIKeyYEBZPNVKSQKZKP-JTQLQIEISA-N
XLogP3.04
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.04
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-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea (CID 95598221) is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea is CC[C@H](NC(=O)NCCc1nccn1C(F)F)c1nc(C)cs1.
What is the InChIKey of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is YEBZPNVKSQKZKP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F2N5OS/c1-3-10(12-19-9(2)8-23-12)20-14(22)18-5-4-11-17-6-7-21(11)13(15)16/h6-8,10,13H,3-5H2,1-2H3,(H2,18,20,22)/t10-/m0/s1.
What are the key properties of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 343.40 g/mol, XLogP of 3.04, 7 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-(4-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 95598221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).