1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

C15H18N6O3S — CID 126442455

IUPAC1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
SMILESC[C@H]1Oc2ccc(NC(=O)NCCSc3ncn[nH]3)cc2N(C)C1=O
InChIInChI=1S/C15H18N6O3S/c1-9-13(22)21(2)11-7-10(3-4-12(11)24-9)19-14(23)16-5-6-25-15-17-8-18-20-15/h3-4,7-9H,5-6H2,1-2H3,(H2,16,19,23)(H,17,18,20)/t9-/m1/s1
InChIKeyXVKBRNRUXVSPDV-SECBINFHSA-N
MW362.42 g/mol
LogP1.46
Rot. Bonds5

About 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea (PubChem CID 126442455) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
PubChem CID126442455
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC Name1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
SMILESC[C@H]1Oc2ccc(NC(=O)NCCSc3ncn[nH]3)cc2N(C)C1=O
InChIInChI=1S/C15H18N6O3S/c1-9-13(22)21(2)11-7-10(3-4-12(11)24-9)19-14(23)16-5-6-25-15-17-8-18-20-15/h3-4,7-9H,5-6H2,1-2H3,(H2,16,19,23)(H,17,18,20)/t9-/m1/s1
InChIKeyXVKBRNRUXVSPDV-SECBINFHSA-N
XLogP1.46
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770
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
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
CID 97455487
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3H-benzimidazole-5-carboxamide
CID 110793039
2-(2-chlorophenyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778210
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110793038
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131891075
4-(dimethylamino)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)benzamide
CID 110793041

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The IUPAC name of 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) is 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea is C[C@H]1Oc2ccc(NC(=O)NCCSc3ncn[nH]3)cc2N(C)C1=O.
What is the InChIKey of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
The InChIKey is XVKBRNRUXVSPDV-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-9-13(22)21(2)11-7-10(3-4-12(11)24-9)19-14(23)16-5-6-25-15-17-8-18-20-15/h3-4,7-9H,5-6H2,1-2H3,(H2,16,19,23)(H,17,18,20)/t9-/m1/s1.
What are the key properties of 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea?
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea has a molecular weight of 362.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 126442455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).