4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide

C20H20N2O3S — CID 3676509

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)CCCc3ccc4c(c3)OCCO4)ccc2s1
InChIInChI=1S/C20H20N2O3S/c1-13-21-16-12-15(6-8-19(16)26-13)22-20(23)4-2-3-14-5-7-17-18(11-14)25-10-9-24-17/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,23)
InChIKeyITWQRRJWHNTDMV-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.34
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide (PubChem CID 3676509) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
PubChem CID3676509
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)CCCc3ccc4c(c3)OCCO4)ccc2s1
InChIInChI=1S/C20H20N2O3S/c1-13-21-16-12-15(6-8-19(16)26-13)22-20(23)4-2-3-14-5-7-17-18(11-14)25-10-9-24-17/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,23)
InChIKeyITWQRRJWHNTDMV-UHFFFAOYSA-N
XLogP4.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2101612
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(3,4-dimethylphenyl)butanamide
CID 110606364
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
CID 17488745
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide
CID 45492808
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
CID 24677174
6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165890
4-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
CID 158163460
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 17455509

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide (CID 3676509) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide is Cc1nc2cc(NC(=O)CCCc3ccc4c(c3)OCCO4)ccc2s1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
The InChIKey is ITWQRRJWHNTDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-21-16-12-15(6-8-19(16)26-13)22-20(23)4-2-3-14-5-7-17-18(11-14)25-10-9-24-17/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide has a molecular weight of 368.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide is sourced from PubChem (CID 3676509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).