1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea

C18H21N3O3S — CID 97455487

IUPAC1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(CCNC(=O)Nc2ccc3c(c2)O[C@H](C)C(=O)N3C)s1
InChIInChI=1S/C18H21N3O3S/c1-11-4-6-14(25-11)8-9-19-18(23)20-13-5-7-15-16(10-13)24-12(2)17(22)21(15)3/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,23)/t12-/m1/s1
InChIKeyWACHFAZDFMBWBH-GFCCVEGCSA-N
MW359.45 g/mol
LogP3.16
Rot. Bonds4

About 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea

1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 97455487) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID97455487
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(CCNC(=O)Nc2ccc3c(c2)O[C@H](C)C(=O)N3C)s1
InChIInChI=1S/C18H21N3O3S/c1-11-4-6-14(25-11)8-9-19-18(23)20-13-5-7-15-16(10-13)24-12(2)17(22)21(15)3/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,23)/t12-/m1/s1
InChIKeyWACHFAZDFMBWBH-GFCCVEGCSA-N
XLogP3.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
5-[[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]carbamoylamino]methyl]-N,N-dimethylfuran-2-carboxamide
CID 97453394
1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 72907878
1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 72901459
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126442455
7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 168597333
2,4-dimethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-7-carboxamide
CID 110682955
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
CID 110778200
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 131950599

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea (CID 97455487) is 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea is Cc1ccc(CCNC(=O)Nc2ccc3c(c2)O[C@H](C)C(=O)N3C)s1.
What is the InChIKey of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is WACHFAZDFMBWBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-4-6-14(25-11)8-9-19-18(23)20-13-5-7-15-16(10-13)24-12(2)17(22)21(15)3/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,23)/t12-/m1/s1.
What are the key properties of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea?
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 359.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 97455487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).