3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide

C21H20FN5O2S — CID 70670939

IUPAC3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(C)cn2)c(F)c1)N(C)C
InChIInChI=1S/C21H20FN5O2S/c1-12-4-7-17(24-11-12)26-21(29)18-16(8-9-30-18)25-20(28)14-6-5-13(10-15(14)22)19(23)27(2)3/h4-11,23H,1-3H3,(H,25,28)(H,24,26,29)/b23-19-
InChIKeyDXOIVMTUDQEYLB-NMWGTECJSA-N
MW425.49 g/mol
LogP3.98
Rot. Bonds5

About 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide

3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 70670939) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID70670939
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(C)cn2)c(F)c1)N(C)C
InChIInChI=1S/C21H20FN5O2S/c1-12-4-7-17(24-11-12)26-21(29)18-16(8-9-30-18)25-20(28)14-6-5-13(10-15(14)22)19(23)27(2)3/h4-11,23H,1-3H3,(H,25,28)(H,24,26,29)/b23-19-
InChIKeyDXOIVMTUDQEYLB-NMWGTECJSA-N
XLogP3.98
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide (CID 70670939) is 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(C)cn2)c(F)c1)N(C)C.
What is the InChIKey of 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is DXOIVMTUDQEYLB-NMWGTECJSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-12-4-7-17(24-11-12)26-21(29)18-16(8-9-30-18)25-20(28)14-6-5-13(10-15(14)22)19(23)27(2)3/h4-11,23H,1-3H3,(H,25,28)(H,24,26,29)/b23-19-.
What are the key properties of 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide?
3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 70670939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).