1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C17H21N5O3 — CID 95597498

IUPAC1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1[C@H](C)NC(=O)Nc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C17H21N5O3/c1-9(15-10(2)20-22(5)11(15)3)18-16(23)19-12-6-7-14-13(8-12)21(4)17(24)25-14/h6-9H,1-5H3,(H2,18,19,23)/t9-/m0/s1
InChIKeyQOGFTIJRYOCAIT-VIFPVBQESA-N
MW343.39 g/mol
LogP2.36
Rot. Bonds3

About 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 95597498) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID95597498
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1[C@H](C)NC(=O)Nc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C17H21N5O3/c1-9(15-10(2)20-22(5)11(15)3)18-16(23)19-12-6-7-14-13(8-12)21(4)17(24)25-14/h6-9H,1-5H3,(H2,18,19,23)/t9-/m0/s1
InChIKeyQOGFTIJRYOCAIT-VIFPVBQESA-N
XLogP2.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 95597501
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
1-(1-phenylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 60595650
1-(6-pyrazol-1-yl-3-pyridinyl)-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95198776
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 167238820
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
N-[2,6-dimethyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoylamino]phenyl]acetamide
CID 71883835
4-methoxy-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoylamino]benzamide
CID 95198850
1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97068175
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 95597498) is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1[C@H](C)NC(=O)Nc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is QOGFTIJRYOCAIT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H21N5O3/c1-9(15-10(2)20-22(5)11(15)3)18-16(23)19-12-6-7-14-13(8-12)21(4)17(24)25-14/h6-9H,1-5H3,(H2,18,19,23)/t9-/m0/s1.
What are the key properties of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 343.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 95597498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).