[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea

C19H25N5O6S — CID 23444409

IUPAC[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea
SMILESCc1c(NC(N)=O)ccc2nc(NC(CCS(C)(=O)=O)C(=O)N3CCCC3)oc(=O)c12
InChIInChI=1S/C19H25N5O6S/c1-11-12(21-18(20)27)5-6-13-15(11)17(26)30-19(22-13)23-14(7-10-31(2,28)29)16(25)24-8-3-4-9-24/h5-6,14H,3-4,7-10H2,1-2H3,(H,22,23)(H3,20,21,27)
InChIKeyMDHZYMRESOGLTL-UHFFFAOYSA-N
MW451.51 g/mol
LogP0.82
Rot. Bonds7

About [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea

[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea (PubChem CID 23444409) has the molecular formula C19H25N5O6S and a molecular weight of 451.51 g/mol. Its IUPAC name is [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea.

Molecular Properties

Compound Name[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea
PubChem CID23444409
Molecular FormulaC19H25N5O6S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Name[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea
SMILESCc1c(NC(N)=O)ccc2nc(NC(CCS(C)(=O)=O)C(=O)N3CCCC3)oc(=O)c12
InChIInChI=1S/C19H25N5O6S/c1-11-12(21-18(20)27)5-6-13-15(11)17(26)30-19(22-13)23-14(7-10-31(2,28)29)16(25)24-8-3-4-9-24/h5-6,14H,3-4,7-10H2,1-2H3,(H,22,23)(H3,20,21,27)
InChIKeyMDHZYMRESOGLTL-UHFFFAOYSA-N
XLogP0.82
TPSA164.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea?
The IUPAC name of [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea (CID 23444409) is [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea.
What is the SMILES notation for [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea?
The canonical SMILES for [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea is Cc1c(NC(N)=O)ccc2nc(NC(CCS(C)(=O)=O)C(=O)N3CCCC3)oc(=O)c12.
What is the InChIKey of [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea?
The InChIKey is MDHZYMRESOGLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O6S/c1-11-12(21-18(20)27)5-6-13-15(11)17(26)30-19(22-13)23-14(7-10-31(2,28)29)16(25)24-8-3-4-9-24/h5-6,14H,3-4,7-10H2,1-2H3,(H,22,23)(H3,20,21,27).
What are the key properties of [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea?
[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea has a molecular weight of 451.51 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea is sourced from PubChem (CID 23444409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).