2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride

C19H25ClN4O2S — CID 120624449

IUPAC2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C19H24N4O2S.ClH/c20-10-9-17-22-16(13-26-17)18(24)21-15-7-5-14(6-8-15)19(25)23-11-3-1-2-4-12-23;/h5-8,13H,1-4,9-12,20H2,(H,21,24);1H
InChIKeyUUFITUWNWFWMHT-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.33
Rot. Bonds5

About 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120624449) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120624449
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C19H24N4O2S.ClH/c20-10-9-17-22-16(13-26-17)18(24)21-15-7-5-14(6-8-15)19(25)23-11-3-1-2-4-12-23;/h5-8,13H,1-4,9-12,20H2,(H,21,24);1H
InChIKeyUUFITUWNWFWMHT-UHFFFAOYSA-N
XLogP3.33
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120621026
2-[(4-fluorophenoxy)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 24672806
2-(2-aminoethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120617738
2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119749382
2-(2-aminoethyl)-N-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 120629089
2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120641148
2-(aminomethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119759911
2-(aminomethyl)-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 119848862
2-(aminomethyl)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119711879
2-(2-aminoethyl)-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639449
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624522
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 120624449) is 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCCc1nc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is UUFITUWNWFWMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.ClH/c20-10-9-17-22-16(13-26-17)18(24)21-15-7-5-14(6-8-15)19(25)23-11-3-1-2-4-12-23;/h5-8,13H,1-4,9-12,20H2,(H,21,24);1H.
What are the key properties of 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 408.96 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120624449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).