(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H32N4O5S — CID 100771019

IUPAC(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2N1CC(C)C
InChIInChI=1S/C30H32N4O5S/c1-20(2)18-33-21(3)32-40(37,38)28-17-23(13-14-25(28)33)30(36)34-19-27(39-26-12-8-7-11-24(26)34)29(35)31-16-15-22-9-5-4-6-10-22/h4-14,17,20,27H,15-16,18-19H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyCWVAZLCMLQJUND-MHZLTWQESA-N
MW560.68 g/mol
LogP4.04
Rot. Bonds7

About (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100771019) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100771019
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2N1CC(C)C
InChIInChI=1S/C30H32N4O5S/c1-20(2)18-33-21(3)32-40(37,38)28-17-23(13-14-25(28)33)30(36)34-19-27(39-26-12-8-7-11-24(26)34)29(35)31-16-15-22-9-5-4-6-10-22/h4-14,17,20,27H,15-16,18-19H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyCWVAZLCMLQJUND-MHZLTWQESA-N
XLogP4.04
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159007
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100786086
4-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158870
4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158862
4-[3-(benzylsulfamoyl)-4-methoxybenzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239394
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159063
(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100765137
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100771019) is (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC1=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2N1CC(C)C.
What is the InChIKey of (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CWVAZLCMLQJUND-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-20(2)18-33-21(3)32-40(37,38)28-17-23(13-14-25(28)33)30(36)34-19-27(39-26-12-8-7-11-24(26)34)29(35)31-16-15-22-9-5-4-6-10-22/h4-14,17,20,27H,15-16,18-19H2,1-3H3,(H,31,35)/t27-/m0/s1.
What are the key properties of (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).