1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea

C17H24N4O5S — CID 166182094

IUPAC1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
SMILESCC1Oc2ccc(NC(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2NC1=O
InChIInChI=1S/C17H24N4O5S/c1-11-16(22)20-14-9-13(3-4-15(14)26-11)19-17(23)18-10-12-5-7-21(8-6-12)27(2,24)25/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22)(H2,18,19,23)
InChIKeyQTJZRRDBXVPRPY-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.20
Rot. Bonds4

About 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea

1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea (PubChem CID 166182094) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
PubChem CID166182094
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
SMILESCC1Oc2ccc(NC(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2NC1=O
InChIInChI=1S/C17H24N4O5S/c1-11-16(22)20-14-9-13(3-4-15(14)26-11)19-17(23)18-10-12-5-7-21(8-6-12)27(2,24)25/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22)(H2,18,19,23)
InChIKeyQTJZRRDBXVPRPY-UHFFFAOYSA-N
XLogP1.20
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 16606132
1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
1-cyclopentyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 110774624
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
CID 166179469
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049752

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea (CID 166182094) is 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea is CC1Oc2ccc(NC(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2NC1=O.
What is the InChIKey of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
The InChIKey is QTJZRRDBXVPRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-11-16(22)20-14-9-13(3-4-15(14)26-11)19-17(23)18-10-12-5-7-21(8-6-12)27(2,24)25/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22)(H2,18,19,23).
What are the key properties of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea?
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea has a molecular weight of 396.47 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 166182094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).