3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride

C20H24Cl2N4OS — CID 120612941

IUPAC3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H22N4OS.2ClH/c21-17-5-2-1-4-15(17)7-8-19(25)23-11-3-6-20-24-18(14-26-20)16-9-12-22-13-10-16;;/h1-2,4-5,9-10,12-14H,3,6-8,11,21H2,(H,23,25);2*1H
InChIKeyIAJXCTJUGZEAMT-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.31
Rot. Bonds8

About 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride (PubChem CID 120612941) has the molecular formula C20H24Cl2N4OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
PubChem CID120612941
Molecular FormulaC20H24Cl2N4OS
Molecular Weight439.41 g/mol
Exact Mass438.10
IUPAC Name3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H22N4OS.2ClH/c21-17-5-2-1-4-15(17)7-8-19(25)23-11-3-6-20-24-18(14-26-20)16-9-12-22-13-10-16;;/h1-2,4-5,9-10,12-14H,3,6-8,11,21H2,(H,23,25);2*1H
InChIKeyIAJXCTJUGZEAMT-UHFFFAOYSA-N
XLogP4.31
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]butanamide;dihydrochloride
CID 119875531
3-amino-3-phenyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 119953650
2-(methylamino)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide;hydrochloride
CID 120704270
N-propyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 110647210
N-[2-(2-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 110648445
2-amino-2-phenyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide
CID 120596443
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119875479
N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 110317749
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
CID 119875480
N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 166187850
3-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]propanamide
CID 110318189
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride (CID 120612941) is 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride is Cl.Cl.Nc1ccccc1CCC(=O)NCCCc1nc(-c2ccncc2)cs1.
What is the InChIKey of 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
The InChIKey is IAJXCTJUGZEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.2ClH/c21-17-5-2-1-4-15(17)7-8-19(25)23-11-3-6-20-24-18(14-26-20)16-9-12-22-13-10-16;;/h1-2,4-5,9-10,12-14H,3,6-8,11,21H2,(H,23,25);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride has a molecular weight of 439.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride is sourced from PubChem (CID 120612941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).