(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide

C14H15N3O4S — CID 92830094

IUPAC(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
SMILESCC(=O)N[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C14H15N3O4S/c1-7(15-8(2)18)13(19)17-14-16-9-5-10-11(6-12(9)22-14)21-4-3-20-10/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17,19)/t7-/m1/s1
InChIKeyQIALDJUBGDOJAK-SSDOTTSWSA-N
MW321.36 g/mol
LogP1.53
Rot. Bonds3

About (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide

(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide (PubChem CID 92830094) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
PubChem CID92830094
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
SMILESCC(=O)N[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C14H15N3O4S/c1-7(15-8(2)18)13(19)17-14-16-9-5-10-11(6-12(9)22-14)21-4-3-20-10/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17,19)/t7-/m1/s1
InChIKeyQIALDJUBGDOJAK-SSDOTTSWSA-N
XLogP1.53
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 42146259
2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 154837909
(2R)-2-acetamido-2-cyclopentyl-N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 97027788
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methoxy-3-methylbutanamide
CID 154839464
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 42146145
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42146299
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42146301
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 18164879
2-acetamido-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 24644803

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide (CID 92830094) is (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide is CC(=O)N[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
The InChIKey is QIALDJUBGDOJAK-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-7(15-8(2)18)13(19)17-14-16-9-5-10-11(6-12(9)22-14)21-4-3-20-10/h5-7H,3-4H2,1-2H3,(H,15,18)(H,16,17,19)/t7-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 321.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 92830094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).