(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O4S — CID 42581983

IUPAC(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CCCNC(=O)[C@H]1COc2ccccc2O1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H19N3O4S/c24-18(23-20-22-13-6-1-4-9-17(13)28-20)10-5-11-21-19(25)16-12-26-14-7-2-3-8-15(14)27-16/h1-4,6-9,16H,5,10-12H2,(H,21,25)(H,22,23,24)/t16-/m1/s1
InChIKeyOSSNNHPGFYYSRC-MRXNPFEDSA-N
MW397.46 g/mol
LogP2.97
Rot. Bonds6

About (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42581983) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42581983
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CCCNC(=O)[C@H]1COc2ccccc2O1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H19N3O4S/c24-18(23-20-22-13-6-1-4-9-17(13)28-20)10-5-11-21-19(25)16-12-26-14-7-2-3-8-15(14)27-16/h1-4,6-9,16H,5,10-12H2,(H,21,25)(H,22,23,24)/t16-/m1/s1
InChIKeyOSSNNHPGFYYSRC-MRXNPFEDSA-N
XLogP2.97
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4664509
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
CID 16614965
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134032826
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42581983) is (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CCCNC(=O)[C@H]1COc2ccccc2O1)Nc1nc2ccccc2s1.
What is the InChIKey of (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OSSNNHPGFYYSRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-18(23-20-22-13-6-1-4-9-17(13)28-20)10-5-11-21-19(25)16-12-26-14-7-2-3-8-15(14)27-16/h1-4,6-9,16H,5,10-12H2,(H,21,25)(H,22,23,24)/t16-/m1/s1.
What are the key properties of (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42581983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).