N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H20IN5O2S — CID 126150473

IUPACN-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C
InChIInChI=1S/C20H20IN5O2S/c1-13(22-19(28)14-6-4-3-5-7-14)18-24-25-20(26(18)2)29-12-17(27)23-16-10-8-15(21)9-11-16/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1
InChIKeyDSQIIQFXBYFJMJ-CYBMUJFWSA-N
MW521.38 g/mol
LogP3.64
Rot. Bonds7

About N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126150473) has the molecular formula C20H20IN5O2S and a molecular weight of 521.38 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126150473
Molecular FormulaC20H20IN5O2S
Molecular Weight521.38 g/mol
Exact Mass521.04
IUPAC NameN-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C
InChIInChI=1S/C20H20IN5O2S/c1-13(22-19(28)14-6-4-3-5-7-14)18-24-25-20(26(18)2)29-12-17(27)23-16-10-8-15(21)9-11-16/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1
InChIKeyDSQIIQFXBYFJMJ-CYBMUJFWSA-N
XLogP3.64
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126134536
N-[(1S)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126141013
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 2979120
N-[1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4572601
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126145889
N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126147339
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012
4-[[2-[[4-methyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23861736
N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990075
N-[(1R)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126135949
N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126150473) is N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is DSQIIQFXBYFJMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20IN5O2S/c1-13(22-19(28)14-6-4-3-5-7-14)18-24-25-20(26(18)2)29-12-17(27)23-16-10-8-15(21)9-11-16/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 521.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126150473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).