N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide

C17H17F3N6O4S2 — CID 171924554

IUPACN-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2snnc2C)s1
InChIInChI=1S/C17H17F3N6O4S2/c1-8-12(32-25-24-8)15(28)26-4-5-30-7-9(26)6-22-14(27)11-3-2-10(31-11)13(21)23-16(29)17(18,19)20/h2-3,9H,4-7H2,1H3,(H,22,27)(H2,21,23,29)
InChIKeyVIZAFJKHUCYMSU-UHFFFAOYSA-N
MW490.49 g/mol
LogP1.18
Rot. Bonds5

About N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide

N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide (PubChem CID 171924554) has the molecular formula C17H17F3N6O4S2 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
PubChem CID171924554
Molecular FormulaC17H17F3N6O4S2
Molecular Weight490.49 g/mol
Exact Mass490.07
IUPAC NameN-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2snnc2C)s1
InChIInChI=1S/C17H17F3N6O4S2/c1-8-12(32-25-24-8)15(28)26-4-5-30-7-9(26)6-22-14(27)11-3-2-10(31-11)13(21)23-16(29)17(18,19)20/h2-3,9H,4-7H2,1H3,(H,22,27)(H2,21,23,29)
InChIKeyVIZAFJKHUCYMSU-UHFFFAOYSA-N
XLogP1.18
TPSA137.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 51.18
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-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide (CID 171924554) is N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2snnc2C)s1.
What is the InChIKey of N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The InChIKey is VIZAFJKHUCYMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4S2/c1-8-12(32-25-24-8)15(28)26-4-5-30-7-9(26)6-22-14(27)11-3-2-10(31-11)13(21)23-16(29)17(18,19)20/h2-3,9H,4-7H2,1H3,(H,22,27)(H2,21,23,29).
What are the key properties of N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylthiadiazole-5-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 171924554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).