2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide

C22H24N4O4S — CID 172970328

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide
SMILESNc1nc(C(=O)C(=O)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cs1
InChIInChI=1S/C22H24N4O4S/c23-22-26-19(14-31-22)20(28)21(29)25-16-8-6-15(7-9-16)10-11-24-12-17(27)13-30-18-4-2-1-3-5-18/h1-9,14,17,24,27H,10-13H2,(H2,23,26)(H,25,29)/t17-/m0/s1
InChIKeyZTKGOEHRSIJGAA-KRWDZBQOSA-N
MW440.53 g/mol
LogP2.12
Rot. Bonds11

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide (PubChem CID 172970328) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide
PubChem CID172970328
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide
SMILESNc1nc(C(=O)C(=O)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cs1
InChIInChI=1S/C22H24N4O4S/c23-22-26-19(14-31-22)20(28)21(29)25-16-8-6-15(7-9-16)10-11-24-12-17(27)13-30-18-4-2-1-3-5-18/h1-9,14,17,24,27H,10-13H2,(H2,23,26)(H,25,29)/t17-/m0/s1
InChIKeyZTKGOEHRSIJGAA-KRWDZBQOSA-N
XLogP2.12
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 21264558
tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 57278859
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
2-amino-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 18319720
2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 57386357
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide
CID 15895767
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 142676003

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide (CID 172970328) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide is Nc1nc(C(=O)C(=O)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide?
The InChIKey is ZTKGOEHRSIJGAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O4S/c23-22-26-19(14-31-22)20(28)21(29)25-16-8-6-15(7-9-16)10-11-24-12-17(27)13-30-18-4-2-1-3-5-18/h1-9,14,17,24,27H,10-13H2,(H2,23,26)(H,25,29)/t17-/m0/s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide has a molecular weight of 440.53 g/mol, XLogP of 2.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 172970328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).