2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide

C27H24N2O2S — CID 30395138

IUPAC2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C27H24N2O2S/c30-25(14-24-27(31)29-22-11-5-6-12-23(22)32-24)28-15-16-13-21-17-7-1-3-9-19(17)26(16)20-10-4-2-8-18(20)21/h1-12,16,21,24,26H,13-15H2,(H,28,30)(H,29,31)/t16-,21?,24-,26?/m0/s1
InChIKeyNYVQHPFTYZUGRQ-BBPDEKDOSA-N
MW440.57 g/mol
LogP4.90
Rot. Bonds4

About 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide (PubChem CID 30395138) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide
PubChem CID30395138
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C27H24N2O2S/c30-25(14-24-27(31)29-22-11-5-6-12-23(22)32-24)28-15-16-13-21-17-7-1-3-9-19(17)26(16)20-10-4-2-8-18(20)21/h1-12,16,21,24,26H,13-15H2,(H,28,30)(H,29,31)/t16-,21?,24-,26?/m0/s1
InChIKeyNYVQHPFTYZUGRQ-BBPDEKDOSA-N
XLogP4.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide with MolForge

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Related Compounds

N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92756672
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
N-[2-(dimethylamino)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40591425
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N,N-dimethyl-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 94798573
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4779894

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide?
The IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide (CID 30395138) is 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide?
The canonical SMILES for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide is O=C(C[C@@H]1Sc2ccccc2NC1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide?
The InChIKey is NYVQHPFTYZUGRQ-BBPDEKDOSA-N. The full InChI is InChI=1S/C27H24N2O2S/c30-25(14-24-27(31)29-22-11-5-6-12-23(22)32-24)28-15-16-13-21-17-7-1-3-9-19(17)26(16)20-10-4-2-8-18(20)21/h1-12,16,21,24,26H,13-15H2,(H,28,30)(H,29,31)/t16-,21?,24-,26?/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide?
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide is sourced from PubChem (CID 30395138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).