4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine

C19H18N2O3S — CID 128963219

IUPAC4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine
SMILESc1ccc(OCCNc2nc(C3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-2-6-14(7-3-1)22-11-10-20-19-21-15(13-25-19)18-12-23-16-8-4-5-9-17(16)24-18/h1-9,13,18H,10-12H2,(H,20,21)
InChIKeyQBRNAAQUUXVKMS-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.15
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine

4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine (PubChem CID 128963219) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine
PubChem CID128963219
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine
SMILESc1ccc(OCCNc2nc(C3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-2-6-14(7-3-1)22-11-10-20-19-21-15(13-25-19)18-12-23-16-8-4-5-9-17(16)24-18/h1-9,13,18H,10-12H2,(H,20,21)
InChIKeyQBRNAAQUUXVKMS-UHFFFAOYSA-N
XLogP4.15
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide
CID 793118
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(4-ethoxyphenyl)-1,3-thiazole;hydrochloride
CID 2836276
2,4-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole;hydrochloride
CID 2836304
4-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)-N-propyl-1,3-thiazol-2-amine
CID 82527365
4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine
CID 79400626
2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 12005580
N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 45131251
3-methyl-N-(2-phenoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267869
4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
CID 65351203
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 43030980
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-phenoxypropanamide
CID 746117
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine (CID 128963219) is 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine is c1ccc(OCCNc2nc(C3COc4ccccc4O3)cs2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine?
The InChIKey is QBRNAAQUUXVKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-6-14(7-3-1)22-11-10-20-19-21-15(13-25-19)18-12-23-16-8-4-5-9-17(16)24-18/h1-9,13,18H,10-12H2,(H,20,21).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine has a molecular weight of 354.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 128963219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).