[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone

C21H21FN4O2S — CID 22641066

IUPAC[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)cc1F
InChIInChI=1S/C21H21FN4O2S/c1-12-2-3-13(10-17(12)22)18(27)19-20(23)26-21(29-19)25-14-4-6-15(7-5-14)28-16-8-9-24-11-16/h2-7,10,16,24H,8-9,11,23H2,1H3,(H,25,26)
InChIKeyKXUOSZRFGUIVQI-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.89
Rot. Bonds6

About [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone

[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 22641066) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID22641066
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)cc1F
InChIInChI=1S/C21H21FN4O2S/c1-12-2-3-13(10-17(12)22)18(27)19-20(23)26-21(29-19)25-14-4-6-15(7-5-14)28-16-8-9-24-11-16/h2-7,10,16,24H,8-9,11,23H2,1H3,(H,25,26)
InChIKeyKXUOSZRFGUIVQI-UHFFFAOYSA-N
XLogP3.89
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone 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

[4-amino-2-(4-piperidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
CID 10432380
[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-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
[4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 87843597
[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 87952780
[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
CID 10159965
2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]-2-methylpropanoic acid
CID 166792848
4-amino-2-(4-carbamoylanilino)-N-[(3S)-piperidin-3-yl]-1,3-thiazole-5-carboxamide
CID 45107364
tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate
CID 23525779
[4-amino-2-[4-(1-ethylpiperidin-3-yl)oxyanilino]-1,3-thiazol-5-yl]-(4-hydroxy-3-propylphenyl)methanone
CID 22641060
acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl 3-[4-[[amino(ethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;phosphane
CID 159984519
[4-amino-2-[4-(1-ethylpiperidin-3-yl)oxyanilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10322123

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone (CID 22641066) is [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)cc1F.
What is the InChIKey of [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is KXUOSZRFGUIVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-12-2-3-13(10-17(12)22)18(27)19-20(23)26-21(29-19)25-14-4-6-15(7-5-14)28-16-8-9-24-11-16/h2-7,10,16,24H,8-9,11,23H2,1H3,(H,25,26).
What are the key properties of [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 412.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 22641066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).