3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium

C21H31N4O3S+ — CID 7283838

IUPAC3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium
SMILESCOc1ccc(CC(=O)N(CCC[NH+](C)C)CC(=O)Nc2nc(C)c(C)s2)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-16(2)29-21(22-15)23-19(26)14-25(12-6-11-24(3)4)20(27)13-17-7-9-18(28-5)10-8-17/h7-10H,6,11-14H2,1-5H3,(H,22,23,26)/p+1
InChIKeyVOOZANFPEDPEFI-UHFFFAOYSA-O
MW419.57 g/mol
LogP1.31
Rot. Bonds10

About 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium

3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium (PubChem CID 7283838) has the molecular formula C21H31N4O3S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium
PubChem CID7283838
Molecular FormulaC21H31N4O3S+
Molecular Weight419.57 g/mol
Exact Mass419.21
IUPAC Name3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium
SMILESCOc1ccc(CC(=O)N(CCC[NH+](C)C)CC(=O)Nc2nc(C)c(C)s2)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-16(2)29-21(22-15)23-19(26)14-25(12-6-11-24(3)4)20(27)13-17-7-9-18(28-5)10-8-17/h7-10H,6,11-14H2,1-5H3,(H,22,23,26)/p+1
InChIKeyVOOZANFPEDPEFI-UHFFFAOYSA-O
XLogP1.31
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium with MolForge

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Related Compounds

N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4258258
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8797725
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 4638908
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[3-methoxypropyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 4226699
N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methoxybenzamide
CID 3287313
N-ethyl-2-(4-methoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]acetamide
CID 814209
4-butoxy-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 42771492
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
CID 3426870
N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]acetamide
CID 814252
N-[2-(dimethylamino)ethyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methoxybenzamide
CID 42771484
2-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-hexanoylamino]ethyl-diethylazanium
CID 7430661
N-[2-(dimethylamino)ethyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 3536258

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium (CID 7283838) is 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium is COc1ccc(CC(=O)N(CCC[NH+](C)C)CC(=O)Nc2nc(C)c(C)s2)cc1.
What is the InChIKey of 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium?
The InChIKey is VOOZANFPEDPEFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N4O3S/c1-15-16(2)29-21(22-15)23-19(26)14-25(12-6-11-24(3)4)20(27)13-17-7-9-18(28-5)10-8-17/h7-10H,6,11-14H2,1-5H3,(H,22,23,26)/p+1.
What are the key properties of 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium?
3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium has a molecular weight of 419.57 g/mol, XLogP of 1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-[2-(4-methoxyphenyl)acetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7283838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).