1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea

C19H24N4O3S — CID 126433139

IUPAC1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCc1ccsc1[C@@H](CNC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)N(C)C
InChIInChI=1S/C19H24N4O3S/c1-12-7-8-27-18(12)15(22(2)3)10-20-19(25)21-13-5-6-16-14(9-13)23(4)17(24)11-26-16/h5-9,15H,10-11H2,1-4H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyJBWAKLXXBBJZHO-OAHLLOKOSA-N
MW388.49 g/mol
LogP2.84
Rot. Bonds5

About 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea

1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea (PubChem CID 126433139) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
PubChem CID126433139
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCc1ccsc1[C@@H](CNC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)N(C)C
InChIInChI=1S/C19H24N4O3S/c1-12-7-8-27-18(12)15(22(2)3)10-20-19(25)21-13-5-6-16-14(9-13)23(4)17(24)11-26-16/h5-9,15H,10-11H2,1-4H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyJBWAKLXXBBJZHO-OAHLLOKOSA-N
XLogP2.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea (CID 126433139) is 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea is Cc1ccsc1[C@@H](CNC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2)N(C)C.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The InChIKey is JBWAKLXXBBJZHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12-7-8-27-18(12)15(22(2)3)10-20-19(25)21-13-5-6-16-14(9-13)23(4)17(24)11-26-16/h5-9,15H,10-11H2,1-4H3,(H2,20,21,25)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea has a molecular weight of 388.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 126433139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).