2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide

C18H24N4OS — CID 120641148

IUPAC2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccccc2N2CCCCCC2)cs1
InChIInChI=1S/C18H24N4OS/c19-10-9-17-20-15(13-24-17)18(23)21-14-7-3-4-8-16(14)22-11-5-1-2-6-12-22/h3-4,7-8,13H,1-2,5-6,9-12,19H2,(H,21,23)
InChIKeyTULIUUHYGLQYSD-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.28
Rot. Bonds5

About 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 120641148) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID120641148
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccccc2N2CCCCCC2)cs1
InChIInChI=1S/C18H24N4OS/c19-10-9-17-20-15(13-24-17)18(23)21-14-7-3-4-8-16(14)22-11-5-1-2-6-12-22/h3-4,7-8,13H,1-2,5-6,9-12,19H2,(H,21,23)
InChIKeyTULIUUHYGLQYSD-UHFFFAOYSA-N
XLogP3.28
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120618775
2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119693892
2-(2-aminoethyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120644858
N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 62046501
2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624449
2-(2-aminoethyl)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621704
2-(aminomethyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119684716
2-(2-aminoethyl)-N-(2-ethoxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616687
N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide
CID 67269983
2-(2-aminoethyl)-N-[2-(2-methylpropylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120617706
5-[(2-pyrrolidin-1-ylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684789
2-(2-aminoethyl)-N-(3-carbamoyl-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66390219

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 120641148) is 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide is NCCc1nc(C(=O)Nc2ccccc2N2CCCCCC2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is TULIUUHYGLQYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c19-10-9-17-20-15(13-24-17)18(23)21-14-7-3-4-8-16(14)22-11-5-1-2-6-12-22/h3-4,7-8,13H,1-2,5-6,9-12,19H2,(H,21,23).
What are the key properties of 2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.28, 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-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120641148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).