N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

C21H21N5O4S — CID 142463638

IUPACN-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESO=Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2Cc2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21N5O4S/c27-13-15-4-6-16(7-5-15)22-20(28)19-10-18(26(29)30)12-25(19)11-17-14-31-21(23-17)24-8-2-1-3-9-24/h4-7,10,12-14H,1-3,8-9,11H2,(H,22,28)
InChIKeySOQMJJOQNPADPG-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.96
Rot. Bonds7

About N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 142463638) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID142463638
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESO=Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2Cc2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21N5O4S/c27-13-15-4-6-16(7-5-15)22-20(28)19-10-18(26(29)30)12-25(19)11-17-14-31-21(23-17)24-8-2-1-3-9-24/h4-7,10,12-14H,1-3,8-9,11H2,(H,22,28)
InChIKeySOQMJJOQNPADPG-UHFFFAOYSA-N
XLogP3.96
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 142463638) is N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is O=Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2Cc2csc(N3CCCCC3)n2)cc1.
What is the InChIKey of N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is SOQMJJOQNPADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c27-13-15-4-6-16(7-5-15)22-20(28)19-10-18(26(29)30)12-25(19)11-17-14-31-21(23-17)24-8-2-1-3-9-24/h4-7,10,12-14H,1-3,8-9,11H2,(H,22,28).
What are the key properties of N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142463638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).