[4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate

C22H25ClFN5O2S — CID 134404912

IUPAC[4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate
SMILESC=C(S/C=N/CC)C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CCOCC1
InChIInChI=1S/C22H25ClFN5O2S/c1-3-25-14-32-15(2)20(29-6-8-31-9-7-29)13-28-22(30)18-10-16(4-5-19(18)23)21-26-11-17(24)12-27-21/h4-5,10-12,14,20H,2-3,6-9,13H2,1H3,(H,28,30)/b25-14+
InChIKeyYLRJRUVVJREXPG-AFUMVMLFSA-N
MW477.99 g/mol
LogP3.66
Rot. Bonds9

About [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate

[4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate (PubChem CID 134404912) has the molecular formula C22H25ClFN5O2S and a molecular weight of 477.99 g/mol. Its IUPAC name is [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate.

Molecular Properties

Compound Name[4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate
PubChem CID134404912
Molecular FormulaC22H25ClFN5O2S
Molecular Weight477.99 g/mol
Exact Mass477.14
IUPAC Name[4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate
SMILESC=C(S/C=N/CC)C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CCOCC1
InChIInChI=1S/C22H25ClFN5O2S/c1-3-25-14-32-15(2)20(29-6-8-31-9-7-29)13-28-22(30)18-10-16(4-5-19(18)23)21-26-11-17(24)12-27-21/h4-5,10-12,14,20H,2-3,6-9,13H2,1H3,(H,28,30)/b25-14+
InChIKeyYLRJRUVVJREXPG-AFUMVMLFSA-N
XLogP3.66
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
CID 118289476
2-chloro-N-(3-ethyl-2-morpholin-4-ylpentyl)-5-methylsulfanylbenzamide
CID 42943243
methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
CID 167496125
(4E)-4-(3,4-dichlorophenyl)-4-(methylidenehydrazinylidene)-N-(4-methylphenyl)-2-morpholin-4-ylbutanamide
CID 134925197
5-bromo-2-chloro-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
CID 43046378
2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide
CID 126683386
2-fluoro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide
CID 118303058
2,5-dichloro-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 18168876
2-chloro-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
CID 75689586
5-chloro-2-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzamide
CID 17460307
2-chloro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]pyridine-3-carboxamide
CID 2313697
5,6-dichloro-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]pyridine-3-carboxamide
CID 2509986

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate?
The IUPAC name of [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate (CID 134404912) is [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate.
What is the SMILES notation for [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate?
The canonical SMILES for [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate is C=C(S/C=N/CC)C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CCOCC1.
What is the InChIKey of [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate?
The InChIKey is YLRJRUVVJREXPG-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H25ClFN5O2S/c1-3-25-14-32-15(2)20(29-6-8-31-9-7-29)13-28-22(30)18-10-16(4-5-19(18)23)21-26-11-17(24)12-27-21/h4-5,10-12,14,20H,2-3,6-9,13H2,1H3,(H,28,30)/b25-14+.
What are the key properties of [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate?
[4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate has a molecular weight of 477.99 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)benzoyl]amino]-3-morpholin-4-ylbut-1-en-2-yl] N-ethylmethanimidothioate is sourced from PubChem (CID 134404912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).