1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea

C20H19N3O4 — CID 167238820

IUPAC1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
SMILESCc1c([C@H](C)NC(=O)Nc2ccc3c(c2)oc(=O)n3C)oc2ccccc12
InChIInChI=1S/C20H19N3O4/c1-11-14-6-4-5-7-16(14)26-18(11)12(2)21-19(24)22-13-8-9-15-17(10-13)27-20(25)23(15)3/h4-10,12H,1-3H3,(H2,21,22,24)/t12-/m0/s1
InChIKeyNMCKQMWLEPZPLX-LBPRGKRZSA-N
MW365.39 g/mol
LogP4.07
Rot. Bonds3

About 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea (PubChem CID 167238820) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
PubChem CID167238820
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
SMILESCc1c([C@H](C)NC(=O)Nc2ccc3c(c2)oc(=O)n3C)oc2ccccc12
InChIInChI=1S/C20H19N3O4/c1-11-14-6-4-5-7-16(14)26-18(11)12(2)21-19(24)22-13-8-9-15-17(10-13)27-20(25)23(15)3/h4-10,12H,1-3H3,(H2,21,22,24)/t12-/m0/s1
InChIKeyNMCKQMWLEPZPLX-LBPRGKRZSA-N
XLogP4.07
TPSA89.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 166428389
N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
CID 166532128
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112838345
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen
CID 166532607
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
CID 166532279
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)urea
CID 166280594
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea
CID 166532452
2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 53007873
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 111120714
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 95597501
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 166532014

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea (CID 167238820) is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea is Cc1c([C@H](C)NC(=O)Nc2ccc3c(c2)oc(=O)n3C)oc2ccccc12.
What is the InChIKey of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
The InChIKey is NMCKQMWLEPZPLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-14-6-4-5-7-16(14)26-18(11)12(2)21-19(24)22-13-8-9-15-17(10-13)27-20(25)23(15)3/h4-10,12H,1-3H3,(H2,21,22,24)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea has a molecular weight of 365.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 167238820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).