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

C22H23N5O3S — CID 10296815

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCO5)s3)cc2)CC1
InChIInChI=1S/C22H23N5O3S/c1-26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-22-25-21(23)20(31-22)19(28)14-2-7-17-18(12-14)30-13-29-17/h2-7,12H,8-11,13,23H2,1H3,(H,24,25)
InChIKeyKCTSBKSIVBGBES-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.18
Rot. Bonds5

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

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 10296815) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID10296815
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCO5)s3)cc2)CC1
InChIInChI=1S/C22H23N5O3S/c1-26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-22-25-21(23)20(31-22)19(28)14-2-7-17-18(12-14)30-13-29-17/h2-7,12H,8-11,13,23H2,1H3,(H,24,25)
InChIKeyKCTSBKSIVBGBES-UHFFFAOYSA-N
XLogP3.18
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739
[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
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 11613326
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane
CID 143125209
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone
CID 142153994
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 22641046
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-dichlorophenyl)methanone
CID 11691671
[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
CID 142154082
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11964460
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (CID 10296815) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCO5)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is KCTSBKSIVBGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-22-25-21(23)20(31-22)19(28)14-2-7-17-18(12-14)30-13-29-17/h2-7,12H,8-11,13,23H2,1H3,(H,24,25).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 437.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 10296815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).