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1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C18H21N3O4 — CID 94163839

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCc1ccc([C@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C18H21N3O4/c1-10-4-6-15(25-10)12(3)20-18(23)19-11(2)13-5-7-16-14(8-13)21-17(22)9-24-16/h4-8,11-12H,9H2,1-3H3,(H,21,22)(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyMZSDPSUPIKDCQT-RYUDHWBXSA-N
MW343.38 g/mol
LogP3.04
Rot. Bonds4

About 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 94163839) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID94163839
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCc1ccc([C@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C18H21N3O4/c1-10-4-6-15(25-10)12(3)20-18(23)19-11(2)13-5-7-16-14(8-13)21-17(22)9-24-16/h4-8,11-12H,9H2,1-3H3,(H,21,22)(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyMZSDPSUPIKDCQT-RYUDHWBXSA-N
XLogP3.04
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 94163839) is 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is Cc1ccc([C@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)o1.
What is the InChIKey of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is MZSDPSUPIKDCQT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10-4-6-15(25-10)12(3)20-18(23)19-11(2)13-5-7-16-14(8-13)21-17(22)9-24-16/h4-8,11-12H,9H2,1-3H3,(H,21,22)(H2,19,20,23)/t11-,12-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 343.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 94163839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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