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

C18H16ClN3O2S — CID 71682624

IUPAC1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIInChI=1S/C18H16ClN3O2S/c19-16-5-3-14(4-6-16)11-21(12-15-2-1-9-20-10-15)13-17-7-8-18(25-17)22(23)24/h1-10H,11-13H2
InChIKeyGPXSEELAIGXJPS-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.91
Rot. Bonds7

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

1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 71682624) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID71682624
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIInChI=1S/C18H16ClN3O2S/c19-16-5-3-14(4-6-16)11-21(12-15-2-1-9-20-10-15)13-17-7-8-18(25-17)22(23)24/h1-10H,11-13H2
InChIKeyGPXSEELAIGXJPS-UHFFFAOYSA-N
XLogP4.91
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine (CID 71682624) is 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is GPXSEELAIGXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c19-16-5-3-14(4-6-16)11-21(12-15-2-1-9-20-10-15)13-17-7-8-18(25-17)22(23)24/h1-10H,11-13H2.
What are the key properties of 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 373.87 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 71682624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).