6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C25H29N5O3S — CID 95271772

IUPAC6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)n2CC)cc1
InChIInChI=1S/C25H29N5O3S/c1-5-29(6-2)19-11-8-17(9-12-19)24-27-28-25(30(24)7-3)34-16(4)23(32)18-10-13-21-20(14-18)26-22(31)15-33-21/h8-14,16H,5-7,15H2,1-4H3,(H,26,31)/t16-/m1/s1
InChIKeyNCJMWRGKTWIMAT-MRXNPFEDSA-N
MW479.61 g/mol
LogP4.51
Rot. Bonds9

About 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 95271772) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID95271772
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)n2CC)cc1
InChIInChI=1S/C25H29N5O3S/c1-5-29(6-2)19-11-8-17(9-12-19)24-27-28-25(30(24)7-3)34-16(4)23(32)18-10-13-21-20(14-18)26-22(31)15-33-21/h8-14,16H,5-7,15H2,1-4H3,(H,26,31)/t16-/m1/s1
InChIKeyNCJMWRGKTWIMAT-MRXNPFEDSA-N
XLogP4.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934
6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42989241
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42989236
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 95271772) is 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)n2CC)cc1.
What is the InChIKey of 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NCJMWRGKTWIMAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-5-29(6-2)19-11-8-17(9-12-19)24-27-28-25(30(24)7-3)34-16(4)23(32)18-10-13-21-20(14-18)26-22(31)15-33-21/h8-14,16H,5-7,15H2,1-4H3,(H,26,31)/t16-/m1/s1.
What are the key properties of 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 479.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95271772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).