1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea

C14H13Cl2N3O2 — CID 96834352

IUPAC1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea
SMILESO=C(NCc1ccon1)N[C@H]1CCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C14H13Cl2N3O2/c15-11-3-1-9-10(13(11)16)2-4-12(9)18-14(20)17-7-8-5-6-21-19-8/h1,3,5-6,12H,2,4,7H2,(H2,17,18,20)/t12-/m0/s1
InChIKeyWEEJXKIMIGCADI-LBPRGKRZSA-N
MW326.18 g/mol
LogP3.47
Rot. Bonds3

About 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea

1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea (PubChem CID 96834352) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea
PubChem CID96834352
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea
SMILESO=C(NCc1ccon1)N[C@H]1CCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C14H13Cl2N3O2/c15-11-3-1-9-10(13(11)16)2-4-12(9)18-14(20)17-7-8-5-6-21-19-8/h1,3,5-6,12H,2,4,7H2,(H2,17,18,20)/t12-/m0/s1
InChIKeyWEEJXKIMIGCADI-LBPRGKRZSA-N
XLogP3.47
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
The IUPAC name of 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea (CID 96834352) is 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
The canonical SMILES for 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea is O=C(NCc1ccon1)N[C@H]1CCc2c1ccc(Cl)c2Cl.
What is the InChIKey of 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
The InChIKey is WEEJXKIMIGCADI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c15-11-3-1-9-10(13(11)16)2-4-12(9)18-14(20)17-7-8-5-6-21-19-8/h1,3,5-6,12H,2,4,7H2,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea?
1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea has a molecular weight of 326.18 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(1,2-oxazol-3-ylmethyl)urea is sourced from PubChem (CID 96834352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).