1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine

C20H23N5S — CID 166954863

IUPAC1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
SMILESC=C(CN(C)C1CCC1)Nc1cc2cc(-c3nnc(C)s3)ccc2cn1
InChIInChI=1S/C20H23N5S/c1-13(12-25(3)18-5-4-6-18)22-19-10-17-9-15(7-8-16(17)11-21-19)20-24-23-14(2)26-20/h7-11,18H,1,4-6,12H2,2-3H3,(H,21,22)
InChIKeyZWBYIOJQDWHIDT-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.47
Rot. Bonds6

About 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine

1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine (PubChem CID 166954863) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
PubChem CID166954863
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
SMILESC=C(CN(C)C1CCC1)Nc1cc2cc(-c3nnc(C)s3)ccc2cn1
InChIInChI=1S/C20H23N5S/c1-13(12-25(3)18-5-4-6-18)22-19-10-17-9-15(7-8-16(17)11-21-19)20-24-23-14(2)26-20/h7-11,18H,1,4-6,12H2,2-3H3,(H,21,22)
InChIKeyZWBYIOJQDWHIDT-UHFFFAOYSA-N
XLogP4.47
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine?
The IUPAC name of 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine (CID 166954863) is 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine is C=C(CN(C)C1CCC1)Nc1cc2cc(-c3nnc(C)s3)ccc2cn1.
What is the InChIKey of 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine?
The InChIKey is ZWBYIOJQDWHIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5S/c1-13(12-25(3)18-5-4-6-18)22-19-10-17-9-15(7-8-16(17)11-21-19)20-24-23-14(2)26-20/h7-11,18H,1,4-6,12H2,2-3H3,(H,21,22).
What are the key properties of 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine?
1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine has a molecular weight of 365.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine is sourced from PubChem (CID 166954863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).