N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H22N4O3S — CID 54858330

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N4O3S/c30-25(18-9-12-21(22(16-18)29(31)32)28-13-3-4-14-28)26-19-10-7-17(8-11-19)15-24-27-20-5-1-2-6-23(20)33-24/h1-2,5-12,16H,3-4,13-15H2,(H,26,30)
InChIKeyWSJWRGWVHXERSM-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.65
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 54858330) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID54858330
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N4O3S/c30-25(18-9-12-21(22(16-18)29(31)32)28-13-3-4-14-28)26-19-10-7-17(8-11-19)15-24-27-20-5-1-2-6-23(20)33-24/h1-2,5-12,16H,3-4,13-15H2,(H,26,30)
InChIKeyWSJWRGWVHXERSM-UHFFFAOYSA-N
XLogP5.65
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.65
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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3922423
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108747866
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 134030509
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795452

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 54858330) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WSJWRGWVHXERSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-25(18-9-12-21(22(16-18)29(31)32)28-13-3-4-14-28)26-19-10-7-17(8-11-19)15-24-27-20-5-1-2-6-23(20)33-24/h1-2,5-12,16H,3-4,13-15H2,(H,26,30).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 54858330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).