4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide

C28H31N5O5S2 — CID 23966683

IUPAC4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1C(C(=O)N2CCNCC2)C(c2cccs2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C28H31N5O5S2/c1-17(2)30-28(36)32-24(21-6-4-16-40-21)23(26(34)18-7-9-19(10-8-18)33(37)38)22(20-5-3-15-39-20)25(32)27(35)31-13-11-29-12-14-31/h3-10,15-17,22-25,29H,11-14H2,1-2H3,(H,30,36)
InChIKeyNNHACTCNXOSLNS-UHFFFAOYSA-N
MW581.72 g/mol
LogP4.28
Rot. Bonds7

About 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide

4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 23966683) has the molecular formula C28H31N5O5S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID23966683
Molecular FormulaC28H31N5O5S2
Molecular Weight581.72 g/mol
Exact Mass581.18
IUPAC Name4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1C(C(=O)N2CCNCC2)C(c2cccs2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C28H31N5O5S2/c1-17(2)30-28(36)32-24(21-6-4-16-40-21)23(26(34)18-7-9-19(10-8-18)33(37)38)22(20-5-3-15-39-20)25(32)27(35)31-13-11-29-12-14-31/h3-10,15-17,22-25,29H,11-14H2,1-2H3,(H,30,36)
InChIKeyNNHACTCNXOSLNS-UHFFFAOYSA-N
XLogP4.28
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 54.28
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'}

Analyze 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide (CID 23966683) is 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide is CC(C)NC(=O)N1C(C(=O)N2CCNCC2)C(c2cccs2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1.
What is the InChIKey of 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is NNHACTCNXOSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S2/c1-17(2)30-28(36)32-24(21-6-4-16-40-21)23(26(34)18-7-9-19(10-8-18)33(37)38)22(20-5-3-15-39-20)25(32)27(35)31-13-11-29-12-14-31/h3-10,15-17,22-25,29H,11-14H2,1-2H3,(H,30,36).
What are the key properties of 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 23966683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).