N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C22H27N3OS2 — CID 110221908

IUPACN-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCOc1cc(CNC(Cc2ccsc2)c2nc(C)cs2)ccc1N1CCCC1
InChIInChI=1S/C22H27N3OS2/c1-16-14-28-22(24-16)19(11-18-7-10-27-15-18)23-13-17-5-6-20(21(12-17)26-2)25-8-3-4-9-25/h5-7,10,12,14-15,19,23H,3-4,8-9,11,13H2,1-2H3
InChIKeyBOYKEAGFVCLLEO-UHFFFAOYSA-N
MW413.61 g/mol
LogP5.20
Rot. Bonds8

About N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 110221908) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID110221908
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC NameN-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCOc1cc(CNC(Cc2ccsc2)c2nc(C)cs2)ccc1N1CCCC1
InChIInChI=1S/C22H27N3OS2/c1-16-14-28-22(24-16)19(11-18-7-10-27-15-18)23-13-17-5-6-20(21(12-17)26-2)25-8-3-4-9-25/h5-7,10,12,14-15,19,23H,3-4,8-9,11,13H2,1-2H3
InChIKeyBOYKEAGFVCLLEO-UHFFFAOYSA-N
XLogP5.20
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 110221908) is N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is COc1cc(CNC(Cc2ccsc2)c2nc(C)cs2)ccc1N1CCCC1.
What is the InChIKey of N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is BOYKEAGFVCLLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-16-14-28-22(24-16)19(11-18-7-10-27-15-18)23-13-17-5-6-20(21(12-17)26-2)25-8-3-4-9-25/h5-7,10,12,14-15,19,23H,3-4,8-9,11,13H2,1-2H3.
What are the key properties of N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 413.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 110221908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).