[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone

C22H25FN4O2S — CID 10365280

IUPAC[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc(OC[C@@H](C)N(C)C)cc3)nc2N)cc1F
InChIInChI=1S/C22H25FN4O2S/c1-13-5-6-15(11-18(13)23)19(28)20-21(24)26-22(30-20)25-16-7-9-17(10-8-16)29-12-14(2)27(3)4/h5-11,14H,12,24H2,1-4H3,(H,25,26)/t14-/m1/s1
InChIKeyPEPFZROHPFCQPQ-CQSZACIVSA-N
MW428.53 g/mol
LogP4.48
Rot. Bonds8

About [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone

[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 10365280) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID10365280
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc(OC[C@@H](C)N(C)C)cc3)nc2N)cc1F
InChIInChI=1S/C22H25FN4O2S/c1-13-5-6-15(11-18(13)23)19(28)20-21(24)26-22(30-20)25-16-7-9-17(10-8-16)29-12-14(2)27(3)4/h5-11,14H,12,24H2,1-4H3,(H,25,26)/t14-/m1/s1
InChIKeyPEPFZROHPFCQPQ-CQSZACIVSA-N
XLogP4.48
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378
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-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 22641066
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159693098
ethyl 2-[4-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 166792816
[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-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
CID 142830675
3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
CID 10476494
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 10116068
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10345170
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone (CID 10365280) is [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3ccc(OC[C@@H](C)N(C)C)cc3)nc2N)cc1F.
What is the InChIKey of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is PEPFZROHPFCQPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-13-5-6-15(11-18(13)23)19(28)20-21(24)26-22(30-20)25-16-7-9-17(10-8-16)29-12-14(2)27(3)4/h5-11,14H,12,24H2,1-4H3,(H,25,26)/t14-/m1/s1.
What are the key properties of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 428.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 10365280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).