[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate

C20H21F3N6O4S2 — CID 144923558

IUPAC[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)c1cnc(C)s1
InChIInChI=1S/C20H21F3N6O4S2/c1-11-26-9-15(34-11)17(24)35-19(25)28-18(31)12-2-3-14(33-20(21,22)23)13(8-12)27-16(30)10-29-4-6-32-7-5-29/h2-3,8-9,24H,4-7,10H2,1H3,(H,27,30)(H2,25,28,31)/b24-17+
InChIKeyZSLQAXRLXXRDDB-JJIBRWJFSA-N
MW530.55 g/mol
LogP2.83
Rot. Bonds6

About [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate

[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate (PubChem CID 144923558) has the molecular formula C20H21F3N6O4S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate.

Molecular Properties

Compound Name[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate
PubChem CID144923558
Molecular FormulaC20H21F3N6O4S2
Molecular Weight530.55 g/mol
Exact Mass530.10
IUPAC Name[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)c1cnc(C)s1
InChIInChI=1S/C20H21F3N6O4S2/c1-11-26-9-15(34-11)17(24)35-19(25)28-18(31)12-2-3-14(33-20(21,22)23)13(8-12)27-16(30)10-29-4-6-32-7-5-29/h2-3,8-9,24H,4-7,10H2,1H3,(H,27,30)(H2,25,28,31)/b24-17+
InChIKeyZSLQAXRLXXRDDB-JJIBRWJFSA-N
XLogP2.83
TPSA142.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate?
The IUPAC name of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate (CID 144923558) is [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate.
What is the SMILES notation for [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate?
The canonical SMILES for [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate is [H]/N=C(/S/C(N)=N/C(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)c1cnc(C)s1.
What is the InChIKey of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate?
The InChIKey is ZSLQAXRLXXRDDB-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H21F3N6O4S2/c1-11-26-9-15(34-11)17(24)35-19(25)28-18(31)12-2-3-14(33-20(21,22)23)13(8-12)27-16(30)10-29-4-6-32-7-5-29/h2-3,8-9,24H,4-7,10H2,1H3,(H,27,30)(H2,25,28,31)/b24-17+.
What are the key properties of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate?
[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate has a molecular weight of 530.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate is sourced from PubChem (CID 144923558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).