N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C20H16ClN3O3S — CID 71505868

IUPACN-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3o2)s1
InChIInChI=1S/C20H16ClN3O3S/c21-15-7-5-14(6-8-15)11-23(12-16-9-10-20(28-16)24(25)26)13-19-22-17-3-1-2-4-18(17)27-19/h1-10H,11-13H2
InChIKeyVMOAADKRGFENJH-UHFFFAOYSA-N
MW413.89 g/mol
LogP5.65
Rot. Bonds7

About N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 71505868) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID71505868
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3o2)s1
InChIInChI=1S/C20H16ClN3O3S/c21-15-7-5-14(6-8-15)11-23(12-16-9-10-20(28-16)24(25)26)13-19-22-17-3-1-2-4-18(17)27-19/h1-10H,11-13H2
InChIKeyVMOAADKRGFENJH-UHFFFAOYSA-N
XLogP5.65
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
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'}

Analyze N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine 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 N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 71505868) is N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3o2)s1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is VMOAADKRGFENJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-15-7-5-14(6-8-15)11-23(12-16-9-10-20(28-16)24(25)26)13-19-22-17-3-1-2-4-18(17)27-19/h1-10H,11-13H2.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 413.89 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 71505868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).