4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole

C21H19N5O2S — CID 86806756

IUPAC4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2nc(CN3CCCC3c3nc4ccccc4[nH]3)cs2)c1
InChIInChI=1S/C21H19N5O2S/c27-26(28)16-6-3-5-14(11-16)21-22-15(13-29-21)12-25-10-4-9-19(25)20-23-17-7-1-2-8-18(17)24-20/h1-3,5-8,11,13,19H,4,9-10,12H2,(H,23,24)
InChIKeySVBYJAAJDIDKLM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.93
Rot. Bonds5

About 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole

4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole (PubChem CID 86806756) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
PubChem CID86806756
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2nc(CN3CCCC3c3nc4ccccc4[nH]3)cs2)c1
InChIInChI=1S/C21H19N5O2S/c27-26(28)16-6-3-5-14(11-16)21-22-15(13-29-21)12-25-10-4-9-19(25)20-23-17-7-1-2-8-18(17)24-20/h1-3,5-8,11,13,19H,4,9-10,12H2,(H,23,24)
InChIKeySVBYJAAJDIDKLM-UHFFFAOYSA-N
XLogP4.93
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.93
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

(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124843
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 25372558
4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 146087786
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 135822805
4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 77097504
4-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 99958850
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole
CID 124886715
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole (CID 86806756) is 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1cccc(-c2nc(CN3CCCC3c3nc4ccccc4[nH]3)cs2)c1.
What is the InChIKey of 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is SVBYJAAJDIDKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-26(28)16-6-3-5-14(11-16)21-22-15(13-29-21)12-25-10-4-9-19(25)20-23-17-7-1-2-8-18(17)24-20/h1-3,5-8,11,13,19H,4,9-10,12H2,(H,23,24).
What are the key properties of 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole?
4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 405.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 86806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).