N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide

C17H20N4O3S — CID 55663619

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)CC1
InChIInChI=1S/C17H20N4O3S/c1-19-8-10-20(11-9-19)12-13-2-4-14(5-3-13)18-17(22)15-6-7-16(25-15)21(23)24/h2-7H,8-12H2,1H3,(H,18,22)
InChIKeyGICSFPBYZROSGL-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.66
Rot. Bonds5

About N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 55663619) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide
PubChem CID55663619
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)CC1
InChIInChI=1S/C17H20N4O3S/c1-19-8-10-20(11-9-19)12-13-2-4-14(5-3-13)18-17(22)15-6-7-16(25-15)21(23)24/h2-7H,8-12H2,1H3,(H,18,22)
InChIKeyGICSFPBYZROSGL-UHFFFAOYSA-N
XLogP2.66
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(2-hydroxyethyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 61221256
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
5-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-carboxamide
CID 108765983
2,2,2-trichloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743657
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 75369910
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 47057132
2,5-difluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743754
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide (CID 55663619) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is GICSFPBYZROSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-19-8-10-20(11-9-19)12-13-2-4-14(5-3-13)18-17(22)15-6-7-16(25-15)21(23)24/h2-7H,8-12H2,1H3,(H,18,22).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55663619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).