[(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

C21H22N4O6S — CID 92525806

IUPAC[(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C21H22N4O6S/c26-20(15-5-6-19-22-32(28,29)12-9-24(19)13-15)25-14-18(21(27)23-7-10-30-11-8-23)31-17-4-2-1-3-16(17)25/h1-6,13,18H,7-12,14H2/t18-/m0/s1
InChIKeyVDHNVPFJKASHIM-SFHVURJKSA-N
MW458.50 g/mol
LogP0.14
Rot. Bonds2

About [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

[(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 92525806) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID92525806
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C21H22N4O6S/c26-20(15-5-6-19-22-32(28,29)12-9-24(19)13-15)25-14-18(21(27)23-7-10-30-11-8-23)31-17-4-2-1-3-16(17)25/h1-6,13,18H,7-12,14H2/t18-/m0/s1
InChIKeyVDHNVPFJKASHIM-SFHVURJKSA-N
XLogP0.14
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 92525806) is [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is VDHNVPFJKASHIM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O6S/c26-20(15-5-6-19-22-32(28,29)12-9-24(19)13-15)25-14-18(21(27)23-7-10-30-11-8-23)31-17-4-2-1-3-16(17)25/h1-6,13,18H,7-12,14H2/t18-/m0/s1.
What are the key properties of [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 458.50 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 92525806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).