1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea

C17H18F2N4O2S — CID 146108870

IUPAC1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1cccc(F)c1F
InChIInChI=1S/C17H18F2N4O2S/c18-12-3-1-2-10(14(12)19)11-8-13(11)20-16(24)21-17-23-22-15(26-17)9-4-6-25-7-5-9/h1-3,9,11,13H,4-8H2,(H2,20,21,23,24)/t11-,13+/m0/s1
InChIKeyKHBATONRBCLCNY-WCQYABFASA-N
MW380.42 g/mol
LogP3.39
Rot. Bonds4

About 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea

1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 146108870) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID146108870
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Name1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1cccc(F)c1F
InChIInChI=1S/C17H18F2N4O2S/c18-12-3-1-2-10(14(12)19)11-8-13(11)20-16(24)21-17-23-22-15(26-17)9-4-6-25-7-5-9/h1-3,9,11,13H,4-8H2,(H2,20,21,23,24)/t11-,13+/m0/s1
InChIKeyKHBATONRBCLCNY-WCQYABFASA-N
XLogP3.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
CID 167917224
1-(2-methylcyclohexyl)-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
CID 128635933
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 71943713
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxan-4-yl)phenyl]urea
CID 166306171
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)-2-morpholin-4-ylacetamide
CID 71871802
1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea
CID 146096591
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methylcyclopentyl)urea
CID 167749021
1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 96527477
1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 98848171
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 8502989
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 30279767
1-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]-3-[(3S)-oxan-3-yl]urea
CID 128682857

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea (CID 146108870) is 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1cccc(F)c1F.
What is the InChIKey of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KHBATONRBCLCNY-WCQYABFASA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c18-12-3-1-2-10(14(12)19)11-8-13(11)20-16(24)21-17-23-22-15(26-17)9-4-6-25-7-5-9/h1-3,9,11,13H,4-8H2,(H2,20,21,23,24)/t11-,13+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 380.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 146108870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).