N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

C22H26N4O3S — CID 68676408

IUPACN'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
SMILESCC(C)C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O
InChIInChI=1S/C22H26N4O3S/c1-14(2)12-16(13-27)24-20(23)19-21(28)26-30-22(19)25-15-8-10-18(11-9-15)29-17-6-4-3-5-7-17/h3-11,14,16,25,27H,12-13H2,1-2H3,(H2,23,24)(H,26,28)/t16-/m0/s1
InChIKeyYFQYVAQQIXVFBT-INIZCTEOSA-N
MW426.54 g/mol
LogP4.08
Rot. Bonds9

About N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (PubChem CID 68676408) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
PubChem CID68676408
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
SMILESCC(C)C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O
InChIInChI=1S/C22H26N4O3S/c1-14(2)12-16(13-27)24-20(23)19-21(28)26-30-22(19)25-15-8-10-18(11-9-15)29-17-6-4-3-5-7-17/h3-11,14,16,25,27H,12-13H2,1-2H3,(H2,23,24)(H,26,28)/t16-/m0/s1
InChIKeyYFQYVAQQIXVFBT-INIZCTEOSA-N
XLogP4.08
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[3-oxo-5-(4-phenoxyanilino)-1,2-thiazol-4-yl]methylidene]acetamide
CID 59798026
5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797956
5-[4-(3-iodophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59862544
3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide
CID 59798233
5-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59797967
N'-(4-methylphenyl)sulfonyl-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
CID 59797922
3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
CID 59135043
5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59797946
5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 69315071
5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59135046
3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
CID 140532728
ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate
CID 11996347

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (CID 68676408) is N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is CC(C)C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O.
What is the InChIKey of N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The InChIKey is YFQYVAQQIXVFBT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14(2)12-16(13-27)24-20(23)19-21(28)26-30-22(19)25-15-8-10-18(11-9-15)29-17-6-4-3-5-7-17/h3-11,14,16,25,27H,12-13H2,1-2H3,(H2,23,24)(H,26,28)/t16-/m0/s1.
What are the key properties of N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide has a molecular weight of 426.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 68676408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).