1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea

C17H20FN3O3S — CID 91798261

IUPAC1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@@H]1CCOC[C@H]1OCc1cscn1
InChIInChI=1S/C17H20FN3O3S/c18-13-3-1-2-12(6-13)7-19-17(22)21-15-4-5-23-9-16(15)24-8-14-10-25-11-20-14/h1-3,6,10-11,15-16H,4-5,7-9H2,(H2,19,21,22)/t15-,16-/m1/s1
InChIKeyGXBNZDVKPLDAJQ-HZPDHXFCSA-N
MW365.43 g/mol
LogP2.46
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea

1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea (PubChem CID 91798261) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea
PubChem CID91798261
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@@H]1CCOC[C@H]1OCc1cscn1
InChIInChI=1S/C17H20FN3O3S/c18-13-3-1-2-12(6-13)7-19-17(22)21-15-4-5-23-9-16(15)24-8-14-10-25-11-20-14/h1-3,6,10-11,15-16H,4-5,7-9H2,(H2,19,21,22)/t15-,16-/m1/s1
InChIKeyGXBNZDVKPLDAJQ-HZPDHXFCSA-N
XLogP2.46
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
CID 91768630
2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
CID 91772905
4-(hydroxymethyl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]pyridine-2-carboxamide
CID 91797119
N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-1H-pyrrole-2-carboxamide
CID 91794482
3-amino-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-1,2-thiazole-4-carboxamide
CID 91762940
N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-1,2-oxazole-3-carboxamide
CID 91772273
2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
CID 91773390
N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 91759736
4-chloro-2-hydroxy-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]benzamide
CID 91795550
N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]quinoxaline-2-carboxamide
CID 91789371
5-phenyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]pyrazolidine-3-carboxamide
CID 133260614
2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
CID 91774352

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea (CID 91798261) is 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea is O=C(NCc1cccc(F)c1)N[C@@H]1CCOC[C@H]1OCc1cscn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea?
The InChIKey is GXBNZDVKPLDAJQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c18-13-3-1-2-12(6-13)7-19-17(22)21-15-4-5-23-9-16(15)24-8-14-10-25-11-20-14/h1-3,6,10-11,15-16H,4-5,7-9H2,(H2,19,21,22)/t15-,16-/m1/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea has a molecular weight of 365.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea is sourced from PubChem (CID 91798261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).