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

C22H20ClN3S — CID 71682790

IUPAC1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine
SMILESClc1ccc(CN(Cc2cccnc2)Cc2sccc2-n2cccc2)cc1
InChIInChI=1S/C22H20ClN3S/c23-20-7-5-18(6-8-20)15-25(16-19-4-3-10-24-14-19)17-22-21(9-13-27-22)26-11-1-2-12-26/h1-14H,15-17H2
InChIKeyMOUANSCJHIBIRY-UHFFFAOYSA-N
MW393.94 g/mol
LogP5.79
Rot. Bonds7

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

1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine (PubChem CID 71682790) has the molecular formula C22H20ClN3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine
PubChem CID71682790
Molecular FormulaC22H20ClN3S
Molecular Weight393.94 g/mol
Exact Mass393.11
IUPAC Name1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine
SMILESClc1ccc(CN(Cc2cccnc2)Cc2sccc2-n2cccc2)cc1
InChIInChI=1S/C22H20ClN3S/c23-20-7-5-18(6-8-20)15-25(16-19-4-3-10-24-14-19)17-22-21(9-13-27-22)26-11-1-2-12-26/h1-14H,15-17H2
InChIKeyMOUANSCJHIBIRY-UHFFFAOYSA-N
XLogP5.79
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine (CID 71682790) is 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine is Clc1ccc(CN(Cc2cccnc2)Cc2sccc2-n2cccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine?
The InChIKey is MOUANSCJHIBIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S/c23-20-7-5-18(6-8-20)15-25(16-19-4-3-10-24-14-19)17-22-21(9-13-27-22)26-11-1-2-12-26/h1-14H,15-17H2.
What are the key properties of 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine?
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine has a molecular weight of 393.94 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-[(3-pyrrol-1-ylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 71682790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).