1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea

C18H18F3N5OS — CID 112825216

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCc1ccc(Cc2cnc(NC(=O)N(C)Cc3nccn3C(F)F)s2)cc1F
InChIInChI=1S/C18H18F3N5OS/c1-11-3-4-12(8-14(11)19)7-13-9-23-17(28-13)24-18(27)25(2)10-15-22-5-6-26(15)16(20)21/h3-6,8-9,16H,7,10H2,1-2H3,(H,23,24,27)
InChIKeyHFDXXCAEHJMYKT-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.44
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 112825216) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
PubChem CID112825216
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCc1ccc(Cc2cnc(NC(=O)N(C)Cc3nccn3C(F)F)s2)cc1F
InChIInChI=1S/C18H18F3N5OS/c1-11-3-4-12(8-14(11)19)7-13-9-23-17(28-13)24-18(27)25(2)10-15-22-5-6-26(15)16(20)21/h3-6,8-9,16H,7,10H2,1-2H3,(H,23,24,27)
InChIKeyHFDXXCAEHJMYKT-UHFFFAOYSA-N
XLogP4.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122074680
1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea
CID 112825213
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 97351303
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
2-amino-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
CID 119956534
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 71915797
3-cyclopropyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 56531821

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea (CID 112825216) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea is Cc1ccc(Cc2cnc(NC(=O)N(C)Cc3nccn3C(F)F)s2)cc1F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is HFDXXCAEHJMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-11-3-4-12(8-14(11)19)7-13-9-23-17(28-13)24-18(27)25(2)10-15-22-5-6-26(15)16(20)21/h3-6,8-9,16H,7,10H2,1-2H3,(H,23,24,27).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 409.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 112825216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).