2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid

C24H25N5O4S — CID 69016757

IUPAC2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
SMILESNC(=O)CN1CCN(c2cc(CC(=O)O)ccc2NC(=O)c2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H25N5O4S/c25-21(30)14-28-8-10-29(11-9-28)20-12-16(13-22(31)32)6-7-18(20)26-23(33)19-15-34-24(27-19)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H2,25,30)(H,26,33)(H,31,32)
InChIKeyFBYGDWASAQXXAA-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.30
Rot. Bonds8

About 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid

2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid (PubChem CID 69016757) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
PubChem CID69016757
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
SMILESNC(=O)CN1CCN(c2cc(CC(=O)O)ccc2NC(=O)c2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H25N5O4S/c25-21(30)14-28-8-10-29(11-9-28)20-12-16(13-22(31)32)6-7-18(20)26-23(33)19-15-34-24(27-19)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H2,25,30)(H,26,33)(H,31,32)
InChIKeyFBYGDWASAQXXAA-UHFFFAOYSA-N
XLogP2.30
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid with MolForge

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Related Compounds

N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide
CID 67269983
2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71142445
N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-cyanophenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 67270071
2-[3-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71142278
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142543
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 24675937
N-(2-carbamoylphenyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9399310
2-(1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095213
4-phenoxy-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 67343096
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide
CID 167978877
N-[2-[1-(2-hydroxyethyl)piperidin-4-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 67270283
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 18189834

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid (CID 69016757) is 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid is NC(=O)CN1CCN(c2cc(CC(=O)O)ccc2NC(=O)c2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid?
The InChIKey is FBYGDWASAQXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c25-21(30)14-28-8-10-29(11-9-28)20-12-16(13-22(31)32)6-7-18(20)26-23(33)19-15-34-24(27-19)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H2,25,30)(H,26,33)(H,31,32).
What are the key properties of 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid?
2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid has a molecular weight of 479.56 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 69016757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).