N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide

C22H25N7O4S — CID 126130683

IUPACN-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
SMILESCc1cccnc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C
InChIInChI=1S/C22H25N7O4S/c1-13(2)18(25-21(31)15-8-5-9-16(11-15)29(32)33)20-26-27-22(28(20)4)34-12-17(30)24-19-14(3)7-6-10-23-19/h5-11,13,18H,12H2,1-4H3,(H,25,31)(H,23,24,30)/t18-/m1/s1
InChIKeyBMTIVUCAUFSYMK-GOSISDBHSA-N
MW483.55 g/mol
LogP3.28
Rot. Bonds9

About N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide

N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide (PubChem CID 126130683) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
PubChem CID126130683
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC NameN-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
SMILESCc1cccnc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C
InChIInChI=1S/C22H25N7O4S/c1-13(2)18(25-21(31)15-8-5-9-16(11-15)29(32)33)20-26-27-22(28(20)4)34-12-17(30)24-19-14(3)7-6-10-23-19/h5-11,13,18H,12H2,1-4H3,(H,25,31)(H,23,24,30)/t18-/m1/s1
InChIKeyBMTIVUCAUFSYMK-GOSISDBHSA-N
XLogP3.28
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide with MolForge

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Related Compounds

4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126147411
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126142842
N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41009486
N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126147483
N-[(1S)-1-[5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126149031
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126133612
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126133624
N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
CID 126133668
4-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41009589
4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361032
N-[(1R)-2-methyl-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124631112
3-methyl-N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 4291989

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?
The IUPAC name of N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide (CID 126130683) is N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide is Cc1cccnc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C.
What is the InChIKey of N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?
The InChIKey is BMTIVUCAUFSYMK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-13(2)18(25-21(31)15-8-5-9-16(11-15)29(32)33)20-26-27-22(28(20)4)34-12-17(30)24-19-14(3)7-6-10-23-19/h5-11,13,18H,12H2,1-4H3,(H,25,31)(H,23,24,30)/t18-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide?
N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide has a molecular weight of 483.55 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[4-methyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 126130683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).