2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium

C19H29ClN5OS+ — CID 7362368

IUPAC2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
SMILESCC(C)N(CCC(=O)NCC[NH+](C)C)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C19H28ClN5OS/c1-14(2)25(11-9-18(26)21-10-12-24(3)4)19-22-17(23-27-19)13-15-5-7-16(20)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,21,26)/p+1
InChIKeyAGNHDQHGTWZKFC-UHFFFAOYSA-O
MW411.00 g/mol
LogP1.65
Rot. Bonds10

About 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium

2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium (PubChem CID 7362368) has the molecular formula C19H29ClN5OS+ and a molecular weight of 411.00 g/mol. Its IUPAC name is 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
PubChem CID7362368
Molecular FormulaC19H29ClN5OS+
Molecular Weight411.00 g/mol
Exact Mass410.18
IUPAC Name2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
SMILESCC(C)N(CCC(=O)NCC[NH+](C)C)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C19H28ClN5OS/c1-14(2)25(11-9-18(26)21-10-12-24(3)4)19-22-17(23-27-19)13-15-5-7-16(20)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,21,26)/p+1
InChIKeyAGNHDQHGTWZKFC-UHFFFAOYSA-O
XLogP1.65
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.00
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3910416
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
CID 5240943
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide
CID 3627681
dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
CID 7410535
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(pyridin-2-ylmethyl)propanamide
CID 3360923
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3917975
N-(4-fluorophenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3523698
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
CID 5034554
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium (CID 7362368) is 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium is CC(C)N(CCC(=O)NCC[NH+](C)C)c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium?
The InChIKey is AGNHDQHGTWZKFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28ClN5OS/c1-14(2)25(11-9-18(26)21-10-12-24(3)4)19-22-17(23-27-19)13-15-5-7-16(20)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,21,26)/p+1.
What are the key properties of 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium?
2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium has a molecular weight of 411.00 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium is sourced from PubChem (CID 7362368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).