1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea

C20H27N3O2 — CID 56774105

IUPAC1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1C[C@@H](Cc2cc(-c3ccccc3)on2)C1(C)C
InChIInChI=1S/C20H27N3O2/c1-13(2)21-19(24)22-18-11-15(20(18,3)4)10-16-12-17(25-23-16)14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,21,22,24)/t15-,18+/m1/s1
InChIKeyBDYFWVNCBFNNRW-QAPCUYQASA-N
MW341.45 g/mol
LogP4.01
Rot. Bonds5

About 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea

1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea (PubChem CID 56774105) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea
PubChem CID56774105
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1C[C@@H](Cc2cc(-c3ccccc3)on2)C1(C)C
InChIInChI=1S/C20H27N3O2/c1-13(2)21-19(24)22-18-11-15(20(18,3)4)10-16-12-17(25-23-16)14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,21,22,24)/t15-,18+/m1/s1
InChIKeyBDYFWVNCBFNNRW-QAPCUYQASA-N
XLogP4.01
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea (CID 56774105) is 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1C[C@@H](Cc2cc(-c3ccccc3)on2)C1(C)C.
What is the InChIKey of 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea?
The InChIKey is BDYFWVNCBFNNRW-QAPCUYQASA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(2)21-19(24)22-18-11-15(20(18,3)4)10-16-12-17(25-23-16)14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,21,22,24)/t15-,18+/m1/s1.
What are the key properties of 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea?
1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea has a molecular weight of 341.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-3-propan-2-ylurea is sourced from PubChem (CID 56774105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).