3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine

C21H21N5O4S — CID 176966136

IUPAC3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine
SMILESCCc1cc(Nc2cc3onc(NSc4ccc5c(c4)OCCO5)c3cc2OC)n[nH]1
InChIInChI=1S/C21H21N5O4S/c1-3-12-8-20(24-23-12)22-15-11-17-14(10-18(15)27-2)21(25-30-17)26-31-13-4-5-16-19(9-13)29-7-6-28-16/h4-5,8-11H,3,6-7H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyGVMDFSNLOCXANC-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.76
Rot. Bonds7

About 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine

3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine (PubChem CID 176966136) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine
PubChem CID176966136
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine
SMILESCCc1cc(Nc2cc3onc(NSc4ccc5c(c4)OCCO5)c3cc2OC)n[nH]1
InChIInChI=1S/C21H21N5O4S/c1-3-12-8-20(24-23-12)22-15-11-17-14(10-18(15)27-2)21(25-30-17)26-31-13-4-5-16-19(9-13)29-7-6-28-16/h4-5,8-11H,3,6-7H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyGVMDFSNLOCXANC-UHFFFAOYSA-N
XLogP4.76
TPSA106.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine
CID 176965987
6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965946
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965926
N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 176511431
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide
CID 176511489
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[5-(dimethylamino)pyrazin-2-yl]-2,6-dimethoxybenzenesulfonamide
CID 176511511
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-1-methylpiperidin-2-yl]benzenesulfonamide
CID 177114405
N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 141414508
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 176511456
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 18770778
6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965881
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine?
The IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine (CID 176966136) is 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine.
What is the SMILES notation for 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine?
The canonical SMILES for 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine is CCc1cc(Nc2cc3onc(NSc4ccc5c(c4)OCCO5)c3cc2OC)n[nH]1.
What is the InChIKey of 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine?
The InChIKey is GVMDFSNLOCXANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-3-12-8-20(24-23-12)22-15-11-17-14(10-18(15)27-2)21(25-30-17)26-31-13-4-5-16-19(9-13)29-7-6-28-16/h4-5,8-11H,3,6-7H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine?
3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine has a molecular weight of 439.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 176966136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).