N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide

C25H25FN4O3S — CID 23828601

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2N(C(=O)Cc3cccs3)CCN2C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H25FN4O3S/c26-20-7-2-6-19(13-20)25(33)30-10-9-29(22(31)14-21-8-3-11-34-21)24(30)23(32)28-16-18-5-1-4-17(12-18)15-27/h1-8,11-13,24H,9-10,14-16,27H2,(H,28,32)
InChIKeyVFWRWVXGRGMQRR-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.52
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide (PubChem CID 23828601) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
PubChem CID23828601
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2N(C(=O)Cc3cccs3)CCN2C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H25FN4O3S/c26-20-7-2-6-19(13-20)25(33)30-10-9-29(22(31)14-21-8-3-11-34-21)24(30)23(32)28-16-18-5-1-4-17(12-18)15-27/h1-8,11-13,24H,9-10,14-16,27H2,(H,28,32)
InChIKeyVFWRWVXGRGMQRR-UHFFFAOYSA-N
XLogP2.52
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23829091
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23996818
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-fluorobenzoyl)-1-N-(4-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23735131
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carboxamide
CID 23963930
1-acetyl-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-methylbenzoyl)imidazolidine-2-carboxamide
CID 23797254
N-[(3-fluorophenyl)methyl]-6-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxamide
CID 46071643
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
CID 23821587
phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
CID 23968268
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide
CID 23734786
2-N-(4-aminocyclohexyl)-1-N-(3-fluorophenyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-1,2-dicarboxamide
CID 23761481
2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23907719
3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23907888

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide (CID 23828601) is N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide is NCc1cccc(CNC(=O)C2N(C(=O)Cc3cccs3)CCN2C(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide?
The InChIKey is VFWRWVXGRGMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c26-20-7-2-6-19(13-20)25(33)30-10-9-29(22(31)14-21-8-3-11-34-21)24(30)23(32)28-16-18-5-1-4-17(12-18)15-27/h1-8,11-13,24H,9-10,14-16,27H2,(H,28,32).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide is sourced from PubChem (CID 23828601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).