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

C24H26F3N5O5S — CID 130180054

IUPACN-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccccc2N2CCOCC2)s1
InChIInChI=1S/C24H26F3N5O5S/c25-24(26,27)23(35)30-20(28)18-5-6-19(38-18)21(33)29-13-15-14-37-12-9-32(15)22(34)16-3-1-2-4-17(16)31-7-10-36-11-8-31/h1-6,15H,7-14H2,(H,29,33)(H2,28,30,35)
InChIKeyVVUBIBKJAAKUKL-UHFFFAOYSA-N
MW553.56 g/mol
LogP1.65
Rot. Bonds6

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

N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide (PubChem CID 130180054) has the molecular formula C24H26F3N5O5S and a molecular weight of 553.56 g/mol. Its IUPAC name is N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
PubChem CID130180054
Molecular FormulaC24H26F3N5O5S
Molecular Weight553.56 g/mol
Exact Mass553.16
IUPAC NameN-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccccc2N2CCOCC2)s1
InChIInChI=1S/C24H26F3N5O5S/c25-24(26,27)23(35)30-20(28)18-5-6-19(38-18)21(33)29-13-15-14-37-12-9-32(15)22(34)16-3-1-2-4-17(16)31-7-10-36-11-8-31/h1-6,15H,7-14H2,(H,29,33)(H2,28,30,35)
InChIKeyVVUBIBKJAAKUKL-UHFFFAOYSA-N
XLogP1.65
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 51.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide (CID 130180054) is N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide is N/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccccc2N2CCOCC2)s1.
What is the InChIKey of N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
The InChIKey is VVUBIBKJAAKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O5S/c25-24(26,27)23(35)30-20(28)18-5-6-19(38-18)21(33)29-13-15-14-37-12-9-32(15)22(34)16-3-1-2-4-17(16)31-7-10-36-11-8-31/h1-6,15H,7-14H2,(H,29,33)(H2,28,30,35).
What are the key properties of N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide?
N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 130180054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).