N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C20H23N7O3S — CID 24651736

IUPACN-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCc1nc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)sc1-c1nccn1C
InChIInChI=1S/C20H23N7O3S/c1-13-17(18-21-6-7-25(18)3)31-20(22-13)23-19(28)14-4-5-15(16(12-14)27(29)30)26-10-8-24(2)9-11-26/h4-7,12H,8-11H2,1-3H3,(H,22,23,28)
InChIKeyJCUSUUMOOPFCPH-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.76
Rot. Bonds5

About N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 24651736) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID24651736
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCc1nc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)sc1-c1nccn1C
InChIInChI=1S/C20H23N7O3S/c1-13-17(18-21-6-7-25(18)3)31-20(22-13)23-19(28)14-4-5-15(16(12-14)27(29)30)26-10-8-24(2)9-11-26/h4-7,12H,8-11H2,1-3H3,(H,22,23,28)
InChIKeyJCUSUUMOOPFCPH-UHFFFAOYSA-N
XLogP2.76
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26251688
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576
3,5-dichloro-4-hydroxy-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide
CID 25348239
methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 17103774
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 25366906
4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 31154743

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 24651736) is N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is Cc1nc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)sc1-c1nccn1C.
What is the InChIKey of N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is JCUSUUMOOPFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-13-17(18-21-6-7-25(18)3)31-20(22-13)23-19(28)14-4-5-15(16(12-14)27(29)30)26-10-8-24(2)9-11-26/h4-7,12H,8-11H2,1-3H3,(H,22,23,28).
What are the key properties of N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 441.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 24651736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).