(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H25NO4S — CID 8513294

IUPAC(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H25NO4S/c23-19(12-27-21-8-13-5-14(9-21)7-15(6-13)10-21)22-20(24)18-11-25-16-3-1-2-4-17(16)26-18/h1-4,13-15,18H,5-12H2,(H,22,23,24)/t13?,14?,15?,18-,21?/m1/s1
InChIKeyZUUITSSGGFVJPE-YXSDIZSPSA-N
MW387.50 g/mol
LogP3.17
Rot. Bonds4

About (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8513294) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8513294
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H25NO4S/c23-19(12-27-21-8-13-5-14(9-21)7-15(6-13)10-21)22-20(24)18-11-25-16-3-1-2-4-17(16)26-18/h1-4,13-15,18H,5-12H2,(H,22,23,24)/t13?,14?,15?,18-,21?/m1/s1
InChIKeyZUUITSSGGFVJPE-YXSDIZSPSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25442262
[2-(1-adamantylmethylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861632
(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2106301
N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4020222
[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2464845
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8629319
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41294057
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 120676420

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8513294) is (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CSC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZUUITSSGGFVJPE-YXSDIZSPSA-N. The full InChI is InChI=1S/C21H25NO4S/c23-19(12-27-21-8-13-5-14(9-21)7-15(6-13)10-21)22-20(24)18-11-25-16-3-1-2-4-17(16)26-18/h1-4,13-15,18H,5-12H2,(H,22,23,24)/t13?,14?,15?,18-,21?/m1/s1.
What are the key properties of (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8513294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).