(Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine

C24H27N5OS2 — CID 164754008

IUPAC(Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine
SMILESCc1ncc(-c2cc3cccc(/C(N)=C4\CNCC\C4=N/C4CCS(=O)CC4)c3cn2)s1
InChIInChI=1S/C24H27N5OS2/c1-15-27-14-23(31-15)22-11-16-3-2-4-18(19(16)13-28-22)24(25)20-12-26-8-5-21(20)29-17-6-9-32(30)10-7-17/h2-4,11,13-14,17,26H,5-10,12,25H2,1H3/b24-20-,29-21+
InChIKeyBJLGWFMYSJRJNM-FTMCHGGQSA-N
MW465.65 g/mol
LogP3.68
Rot. Bonds3

About (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine

(Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine (PubChem CID 164754008) has the molecular formula C24H27N5OS2 and a molecular weight of 465.65 g/mol. Its IUPAC name is (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine.

Molecular Properties

Compound Name(Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine
PubChem CID164754008
Molecular FormulaC24H27N5OS2
Molecular Weight465.65 g/mol
Exact Mass465.17
IUPAC Name(Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine
SMILESCc1ncc(-c2cc3cccc(/C(N)=C4\CNCC\C4=N/C4CCS(=O)CC4)c3cn2)s1
InChIInChI=1S/C24H27N5OS2/c1-15-27-14-23(31-15)22-11-16-3-2-4-18(19(16)13-28-22)24(25)20-12-26-8-5-21(20)29-17-6-9-32(30)10-7-17/h2-4,11,13-14,17,26H,5-10,12,25H2,1H3/b24-20-,29-21+
InChIKeyBJLGWFMYSJRJNM-FTMCHGGQSA-N
XLogP3.68
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine?
The IUPAC name of (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine (CID 164754008) is (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine.
What is the SMILES notation for (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine?
The canonical SMILES for (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine is Cc1ncc(-c2cc3cccc(/C(N)=C4\CNCC\C4=N/C4CCS(=O)CC4)c3cn2)s1.
What is the InChIKey of (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine?
The InChIKey is BJLGWFMYSJRJNM-FTMCHGGQSA-N. The full InChI is InChI=1S/C24H27N5OS2/c1-15-27-14-23(31-15)22-11-16-3-2-4-18(19(16)13-28-22)24(25)20-12-26-8-5-21(20)29-17-6-9-32(30)10-7-17/h2-4,11,13-14,17,26H,5-10,12,25H2,1H3/b24-20-,29-21+.
What are the key properties of (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine?
(Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine has a molecular weight of 465.65 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-[4-(1-oxothian-4-yl)iminopiperidin-3-ylidene]methanamine is sourced from PubChem (CID 164754008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).