azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone

C18H23N3OS — CID 35263044

IUPACazepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(Nc2nc(C(=O)N3CCCCCC3)cs2)cc1C
InChIInChI=1S/C18H23N3OS/c1-13-7-8-15(11-14(13)2)19-18-20-16(12-23-18)17(22)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyJYIPPMSBFNEQBF-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.52
Rot. Bonds3

About azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone

azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone (PubChem CID 35263044) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
PubChem CID35263044
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Nameazepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(Nc2nc(C(=O)N3CCCCCC3)cs2)cc1C
InChIInChI=1S/C18H23N3OS/c1-13-7-8-15(11-14(13)2)19-18-20-16(12-23-18)17(22)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyJYIPPMSBFNEQBF-UHFFFAOYSA-N
XLogP4.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 4676910
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16948435
4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde
CID 16955481
[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 4222905
1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17392489
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409
N-(3,4-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 50806843
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5023632
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 648500

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone (CID 35263044) is azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone is Cc1ccc(Nc2nc(C(=O)N3CCCCCC3)cs2)cc1C.
What is the InChIKey of azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
The InChIKey is JYIPPMSBFNEQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13-7-8-15(11-14(13)2)19-18-20-16(12-23-18)17(22)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone has a molecular weight of 329.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 35263044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).