N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide

C20H22N4O4S — CID 16961757

IUPACN-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22N4O4S/c1-13-12-17(21-19(25)14-2-3-14)29-18(13)20(26)23-10-8-22(9-11-23)15-4-6-16(7-5-15)24(27)28/h4-7,12,14H,2-3,8-11H2,1H3,(H,21,25)
InChIKeyIRHBBDZHXPUSMC-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.28
Rot. Bonds5

About N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide

N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide (PubChem CID 16961757) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
PubChem CID16961757
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22N4O4S/c1-13-12-17(21-19(25)14-2-3-14)29-18(13)20(26)23-10-8-22(9-11-23)15-4-6-16(7-5-15)24(27)28/h4-7,12,14H,2-3,8-11H2,1H3,(H,21,25)
InChIKeyIRHBBDZHXPUSMC-UHFFFAOYSA-N
XLogP3.28
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.28
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

N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 43041317
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 75373415
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
N-[5-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 78856408
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide (CID 16961757) is N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide is Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is IRHBBDZHXPUSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-12-17(21-19(25)14-2-3-14)29-18(13)20(26)23-10-8-22(9-11-23)15-4-6-16(7-5-15)24(27)28/h4-7,12,14H,2-3,8-11H2,1H3,(H,21,25).
What are the key properties of N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 414.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 16961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).