N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide

C16H18N4O3S — CID 2966065

IUPACN-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N4O3S/c1-18-6-8-19(9-7-18)14-5-4-12(20(22)23)11-13(14)17-16(21)15-3-2-10-24-15/h2-5,10-11H,6-9H2,1H3,(H,17,21)
InChIKeyIDDRPGVZDZHCTP-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.66
Rot. Bonds4

About N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide

N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide (PubChem CID 2966065) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide
PubChem CID2966065
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N4O3S/c1-18-6-8-19(9-7-18)14-5-4-12(20(22)23)11-13(14)17-16(21)15-3-2-10-24-15/h2-5,10-11H,6-9H2,1H3,(H,17,21)
InChIKeyIDDRPGVZDZHCTP-UHFFFAOYSA-N
XLogP2.66
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
N-(2-Fluoro-5-nitrophenyl)-2-thiophenecarboxamide
CID 573756
{4-[4-(2-Thienylcarbonyl)piperazin-1-yl]phenyl}amine
CID 1154358
4-[4-Fluoro-5-(4-methylpiperidyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2881247
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
N-(2,4-di-4-morpholinylphenyl)-2-thiophenecarboxamide
CID 2204063
1-(5-Nitrothiophene-2-carbonyl)-4-phenylpiperazine
CID 2479394
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 2904576
[4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2915839
N-[4-(3-methyl-1-piperidinyl)-3-nitrophenyl]-2-thiophenecarboxamide
CID 2949298
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2960766
N-[5-(dimethylamino)-2-[morpholin-4-yl-(4-nitroanilino)phosphoryl]phenyl]thiophene-2-carboxamide
CID 4425002

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide (CID 2966065) is N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide is CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide?
The InChIKey is IDDRPGVZDZHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-18-6-8-19(9-7-18)14-5-4-12(20(22)23)11-13(14)17-16(21)15-3-2-10-24-15/h2-5,10-11H,6-9H2,1H3,(H,17,21).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide?
N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2966065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).