N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide

C27H24N6O4S2 — CID 126178331

IUPACN-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1
InChIInChI=1S/C27H24N6O4S2/c1-16(2)24(28-26(35)17-8-7-9-18(14-17)33(36)37)25-29-27(31-30-25)38-15-23(34)32-19-10-3-5-12-21(19)39-22-13-6-4-11-20(22)32/h3-14,16,24H,15H2,1-2H3,(H,28,35)(H,29,30,31)/t24-/m1/s1
InChIKeyBGANEGPXXZCDGD-XMMPIXPASA-N
MW560.66 g/mol
LogP5.76
Rot. Bonds8

About N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide

N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide (PubChem CID 126178331) has the molecular formula C27H24N6O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
PubChem CID126178331
Molecular FormulaC27H24N6O4S2
Molecular Weight560.66 g/mol
Exact Mass560.13
IUPAC NameN-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1
InChIInChI=1S/C27H24N6O4S2/c1-16(2)24(28-26(35)17-8-7-9-18(14-17)33(36)37)25-29-27(31-30-25)38-15-23(34)32-19-10-3-5-12-21(19)39-22-13-6-4-11-20(22)32/h3-14,16,24H,15H2,1-2H3,(H,28,35)(H,29,30,31)/t24-/m1/s1
InChIKeyBGANEGPXXZCDGD-XMMPIXPASA-N
XLogP5.76
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126157229
N-[(1R)-2-methyl-1-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126163443
N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169615
N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169236
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126158632
N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
CID 3382626
N-[(1R)-1-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126163258
N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 4570476
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 5141359
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The IUPAC name of N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide (CID 126178331) is N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide is CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1.
What is the InChIKey of N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The InChIKey is BGANEGPXXZCDGD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24N6O4S2/c1-16(2)24(28-26(35)17-8-7-9-18(14-17)33(36)37)25-29-27(31-30-25)38-15-23(34)32-19-10-3-5-12-21(19)39-22-13-6-4-11-20(22)32/h3-14,16,24H,15H2,1-2H3,(H,28,35)(H,29,30,31)/t24-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide has a molecular weight of 560.66 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 126178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).