[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone

C22H24N4O4S — CID 22641046

IUPAC[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C22H24N4O4S/c1-13(2)24-9-10-28-16-6-4-15(5-7-16)25-22-26-21(23)20(31-22)19(27)14-3-8-17-18(11-14)30-12-29-17/h3-8,11,13,24H,9-10,12,23H2,1-2H3,(H,25,26)
InChIKeyNQPQUPQZPPEOOZ-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.81
Rot. Bonds9

About [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone

[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 22641046) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID22641046
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C22H24N4O4S/c1-13(2)24-9-10-28-16-6-4-15(5-7-16)25-22-26-21(23)20(31-22)19(27)14-3-8-17-18(11-14)30-12-29-17/h3-8,11,13,24H,9-10,12,23H2,1-2H3,(H,25,26)
InChIKeyNQPQUPQZPPEOOZ-UHFFFAOYSA-N
XLogP3.81
TPSA107.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane
CID 158070506
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 10183365
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10345170
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone
CID 87954974
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11964460
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;methane
CID 142153960
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
CID 142830675

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (CID 22641046) is [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is CC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is NQPQUPQZPPEOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13(2)24-9-10-28-16-6-4-15(5-7-16)25-22-26-21(23)20(31-22)19(27)14-3-8-17-18(11-14)30-12-29-17/h3-8,11,13,24H,9-10,12,23H2,1-2H3,(H,25,26).
What are the key properties of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 440.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 22641046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).