3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium

C22H25FN3OS+ — CID 7130234

IUPAC3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium
SMILESCc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H24FN3OS/c1-16-7-4-5-8-19(16)21(27)26(14-6-13-25(2)3)22-24-20(15-28-22)17-9-11-18(23)12-10-17/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1
InChIKeyYQIMPNURWHAUJP-UHFFFAOYSA-O
MW398.53 g/mol
LogP3.44
Rot. Bonds7

About 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium

3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium (PubChem CID 7130234) has the molecular formula C22H25FN3OS+ and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium
PubChem CID7130234
Molecular FormulaC22H25FN3OS+
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium
SMILESCc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H24FN3OS/c1-16-7-4-5-8-19(16)21(27)26(14-6-13-25(2)3)22-24-20(15-28-22)17-9-11-18(23)12-10-17/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1
InChIKeyYQIMPNURWHAUJP-UHFFFAOYSA-O
XLogP3.44
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
CID 7124820
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N,2-dimethylbenzamide
CID 857526
N-benzyl-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1175892
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
N-(furan-2-ylmethyl)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1374213
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium
CID 7525231
N-(furan-2-ylmethyl)-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1139470
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-fluorobenzamide
CID 1175983
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 22433390
2-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 1172776

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium (CID 7130234) is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium is Cc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium?
The InChIKey is YQIMPNURWHAUJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN3OS/c1-16-7-4-5-8-19(16)21(27)26(14-6-13-25(2)3)22-24-20(15-28-22)17-9-11-18(23)12-10-17/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1.
What are the key properties of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium?
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium has a molecular weight of 398.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7130234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).