N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide

C18H19F3N6O4S — CID 163519702

IUPACN-[[4-(1-methylimidazole-4-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)c2cn(C)cn2)s1
InChIInChI=1S/C18H19F3N6O4S/c1-26-7-11(24-9-26)16(29)27-4-5-31-8-10(27)6-23-15(28)13-3-2-12(32-13)14(22)25-17(30)18(19,20)21/h2-3,7,9-10H,4-6,8H2,1H3,(H,23,28)(H2,22,25,30)
InChIKeyDJTGQWQWGHCWRN-UHFFFAOYSA-N
MW472.45 g/mol
LogP0.76
Rot. Bonds5

About N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide

N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide (PubChem CID 163519702) has the molecular formula C18H19F3N6O4S and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
PubChem CID163519702
Molecular FormulaC18H19F3N6O4S
Molecular Weight472.45 g/mol
Exact Mass472.11
IUPAC NameN-[[4-(1-methylimidazole-4-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)c2cn(C)cn2)s1
InChIInChI=1S/C18H19F3N6O4S/c1-26-7-11(24-9-26)16(29)27-4-5-31-8-10(27)6-23-15(28)13-3-2-12(32-13)14(22)25-17(30)18(19,20)21/h2-3,7,9-10H,4-6,8H2,1H3,(H,23,28)(H2,22,25,30)
InChIKeyDJTGQWQWGHCWRN-UHFFFAOYSA-N
XLogP0.76
TPSA129.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide (CID 163519702) is N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(1-methylimidazole-4-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)c2cn(C)cn2)s1.
What is the InChIKey of N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The InChIKey is DJTGQWQWGHCWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O4S/c1-26-7-11(24-9-26)16(29)27-4-5-31-8-10(27)6-23-15(28)13-3-2-12(32-13)14(22)25-17(30)18(19,20)21/h2-3,7,9-10H,4-6,8H2,1H3,(H,23,28)(H2,22,25,30).
What are the key properties of N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-methylimidazole-4-carbonyl)morpholin-3-yl]methyl]-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 163519702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).