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

C20H27N7O4S — CID 126157229

IUPACN-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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)N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C20H27N7O4S/c1-13(2)17(21-19(29)14-5-4-6-15(11-14)27(30)31)18-22-20(24-23-18)32-12-16(28)26-9-7-25(3)8-10-26/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,21,29)(H,22,23,24)/t17-/m1/s1
InChIKeyFIPJLJIGGJXKSU-QGZVFWFLSA-N
MW461.55 g/mol
LogP1.71
Rot. Bonds8

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

N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide (PubChem CID 126157229) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
PubChem CID126157229
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC NameN-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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)N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C20H27N7O4S/c1-13(2)17(21-19(29)14-5-4-6-15(11-14)27(30)31)18-22-20(24-23-18)32-12-16(28)26-9-7-25(3)8-10-26/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,21,29)(H,22,23,24)/t17-/m1/s1
InChIKeyFIPJLJIGGJXKSU-QGZVFWFLSA-N
XLogP1.71
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.71
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

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CID 126163443
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
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-(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)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126158632
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-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
CID 3382626
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CID 40628976
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
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CID 34314741

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The IUPAC name of 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) is N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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)N2CCN(C)CC2)n[nH]1.
What is the InChIKey of N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
The InChIKey is FIPJLJIGGJXKSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-13(2)17(21-19(29)14-5-4-6-15(11-14)27(30)31)18-22-20(24-23-18)32-12-16(28)26-9-7-25(3)8-10-26/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,21,29)(H,22,23,24)/t17-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide?
N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide has a molecular weight of 461.55 g/mol, XLogP of 1.71, 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-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 126157229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).