N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide

C20H22N2O2S2 — CID 4918880

IUPACN-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)c2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22N2O2S2/c23-17(22-20-8-12-5-13(9-20)7-14(6-12)10-20)11-25-19-21-18(24)15-3-1-2-4-16(15)26-19/h1-4,12-14H,5-11H2,(H,22,23)
InChIKeyXRGGGCSESDNLMF-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.83
Rot. Bonds4

About N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide

N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide (PubChem CID 4918880) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide
PubChem CID4918880
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC NameN-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)c2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22N2O2S2/c23-17(22-20-8-12-5-13(9-20)7-14(6-12)10-20)11-25-19-21-18(24)15-3-1-2-4-16(15)26-19/h1-4,12-14H,5-11H2,(H,22,23)
InChIKeyXRGGGCSESDNLMF-UHFFFAOYSA-N
XLogP3.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
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CID 3299749
N-(1-adamantyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1301353
N-(1-adamantyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide
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N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 3942658
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide
CID 99773763
N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5219561
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114630967
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 611990
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide (CID 4918880) is N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide is O=C(CSc1nc(=O)c2ccccc2s1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide?
The InChIKey is XRGGGCSESDNLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-17(22-20-8-12-5-13(9-20)7-14(6-12)10-20)11-25-19-21-18(24)15-3-1-2-4-16(15)26-19/h1-4,12-14H,5-11H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide has a molecular weight of 386.54 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4918880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).