3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole

C25H22FIN4O3S2 — CID 91339098

IUPAC3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCC(NC(=O)c1ccc(CI)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccc(F)cc1
InChIInChI=1S/C25H22FIN4O3S2/c1-16(19-8-10-20(26)11-9-19)28-25(32)21-12-7-18(15-27)14-23(21)31(36(33)34)24-22(29-35-30-24)13-17-5-3-2-4-6-17/h2-12,14,16H,13,15H2,1H3,(H,28,32)(H,33,34)
InChIKeyDRQDBZLJLQAHQO-UHFFFAOYSA-N
MW636.51 g/mol
LogP5.97
Rot. Bonds9

About 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole

3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 91339098) has the molecular formula C25H22FIN4O3S2 and a molecular weight of 636.51 g/mol. Its IUPAC name is 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
PubChem CID91339098
Molecular FormulaC25H22FIN4O3S2
Molecular Weight636.51 g/mol
Exact Mass636.02
IUPAC Name3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCC(NC(=O)c1ccc(CI)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccc(F)cc1
InChIInChI=1S/C25H22FIN4O3S2/c1-16(19-8-10-20(26)11-9-19)28-25(32)21-12-7-18(15-27)14-23(21)31(36(33)34)24-22(29-35-30-24)13-17-5-3-2-4-6-17/h2-12,14,16H,13,15H2,1H3,(H,28,32)(H,33,34)
InChIKeyDRQDBZLJLQAHQO-UHFFFAOYSA-N
XLogP5.97
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68832522
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
CID 91242736
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 94019464
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylacetamide
CID 2713141
methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
CID 158254353

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole (CID 91339098) is 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole is CC(NC(=O)c1ccc(CI)cc1N(c1nsnc1Cc1ccccc1)S(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
The InChIKey is DRQDBZLJLQAHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FIN4O3S2/c1-16(19-8-10-20(26)11-9-19)28-25(32)21-12-7-18(15-27)14-23(21)31(36(33)34)24-22(29-35-30-24)13-17-5-3-2-4-6-17/h2-12,14,16H,13,15H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 636.51 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91339098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).