[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone

C21H21BrN4O2S — CID 18521816

IUPAC[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone
SMILESCc1cccc(Br)c1C(=O)c1sc(Nc2ccc(N3CCOCC3)cc2)nc1N
InChIInChI=1S/C21H21BrN4O2S/c1-13-3-2-4-16(22)17(13)18(27)19-20(23)25-21(29-19)24-14-5-7-15(8-6-14)26-9-11-28-12-10-26/h2-8H,9-12,23H2,1H3,(H,24,25)
InChIKeyYCSKWRZRSQMKPN-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.61
Rot. Bonds5

About [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone

[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone (PubChem CID 18521816) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone
PubChem CID18521816
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone
SMILESCc1cccc(Br)c1C(=O)c1sc(Nc2ccc(N3CCOCC3)cc2)nc1N
InChIInChI=1S/C21H21BrN4O2S/c1-13-3-2-4-16(22)17(13)18(27)19-20(23)25-21(29-19)24-14-5-7-15(8-6-14)26-9-11-28-12-10-26/h2-8H,9-12,23H2,1H3,(H,24,25)
InChIKeyYCSKWRZRSQMKPN-UHFFFAOYSA-N
XLogP4.61
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(1,5-dimethylimidazol-4-yl)methanone
CID 18521922
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521914
[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 54108717
1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521904
[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
2-[3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]-N-hydroxyethanamine oxide
CID 163581728
[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-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
CID 10159965
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone
CID 87889102
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
CID 11503889
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 10183365

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone?
The IUPAC name of [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone (CID 18521816) is [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone is Cc1cccc(Br)c1C(=O)c1sc(Nc2ccc(N3CCOCC3)cc2)nc1N.
What is the InChIKey of [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone?
The InChIKey is YCSKWRZRSQMKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-13-3-2-4-16(22)17(13)18(27)19-20(23)25-21(29-19)24-14-5-7-15(8-6-14)26-9-11-28-12-10-26/h2-8H,9-12,23H2,1H3,(H,24,25).
What are the key properties of [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone?
[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone has a molecular weight of 473.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone is sourced from PubChem (CID 18521816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).