N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide

C30H26N4O4S — CID 42882662

IUPACN-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc(Cn3cccc3CN(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C30H26N4O4S/c1-38-28-15-11-23(12-16-28)29-31-25(21-39-29)19-32-17-5-8-27(32)20-33(18-22-6-3-2-4-7-22)30(35)24-9-13-26(14-10-24)34(36)37/h2-17,21H,18-20H2,1H3
InChIKeyHOPCKMIXWWUFAH-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.42
Rot. Bonds10

About N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide

N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide (PubChem CID 42882662) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide
PubChem CID42882662
Molecular FormulaC30H26N4O4S
Molecular Weight538.63 g/mol
Exact Mass538.17
IUPAC NameN-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc(Cn3cccc3CN(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C30H26N4O4S/c1-38-28-15-11-23(12-16-28)29-31-25(21-39-29)19-32-17-5-8-27(32)20-33(18-22-6-3-2-4-7-22)30(35)24-9-13-26(14-10-24)34(36)37/h2-17,21H,18-20H2,1H3
InChIKeyHOPCKMIXWWUFAH-UHFFFAOYSA-N
XLogP6.42
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide (CID 42882662) is N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide is COc1ccc(-c2nc(Cn3cccc3CN(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide?
The InChIKey is HOPCKMIXWWUFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-38-28-15-11-23(12-16-28)29-31-25(21-39-29)19-32-17-5-8-27(32)20-33(18-22-6-3-2-4-7-22)30(35)24-9-13-26(14-10-24)34(36)37/h2-17,21H,18-20H2,1H3.
What are the key properties of N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide?
N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide has a molecular weight of 538.63 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 42882662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).