(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

C15H19NO4S — CID 97455552

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@H]1CCOc2ccccc2C1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H19NO4S/c17-15(16-6-9-21(18,19)10-7-16)13-5-8-20-14-4-2-1-3-12(14)11-13/h1-4,13H,5-11H2/t13-/m0/s1
InChIKeyCPWKULQVNORPFP-ZDUSSCGKSA-N
MW309.39 g/mol
LogP0.88
Rot. Bonds1

About (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (PubChem CID 97455552) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
PubChem CID97455552
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@H]1CCOc2ccccc2C1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H19NO4S/c17-15(16-6-9-21(18,19)10-7-16)13-5-8-20-14-4-2-1-3-12(14)11-13/h1-4,13H,5-11H2/t13-/m0/s1
InChIKeyCPWKULQVNORPFP-ZDUSSCGKSA-N
XLogP0.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279755
[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97284491
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72862171
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72939982
2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
CID 97271968
[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72897722
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 125156626
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (CID 97455552) is (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is O=C([C@H]1CCOc2ccccc2C1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The InChIKey is CPWKULQVNORPFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(16-6-9-21(18,19)10-7-16)13-5-8-20-14-4-2-1-3-12(14)11-13/h1-4,13H,5-11H2/t13-/m0/s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone has a molecular weight of 309.39 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is sourced from PubChem (CID 97455552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).