N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide

C27H28N4O2S — CID 166786927

IUPACN-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCc1nc(-c2ccc3cnc(NC(=O)c4cccc(OC5CCN(C)CC5)c4)cc3c2)sc1C
InChIInChI=1S/C27H28N4O2S/c1-17-18(2)34-27(29-17)20-7-8-21-16-28-25(15-22(21)13-20)30-26(32)19-5-4-6-24(14-19)33-23-9-11-31(3)12-10-23/h4-8,13-16,23H,9-12H2,1-3H3,(H,28,30,32)
InChIKeyXKFNYQRMAOKWOD-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.70
Rot. Bonds5

About N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide

N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide (PubChem CID 166786927) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
PubChem CID166786927
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCc1nc(-c2ccc3cnc(NC(=O)c4cccc(OC5CCN(C)CC5)c4)cc3c2)sc1C
InChIInChI=1S/C27H28N4O2S/c1-17-18(2)34-27(29-17)20-7-8-21-16-28-25(15-22(21)13-20)30-26(32)19-5-4-6-24(14-19)33-23-9-11-31(3)12-10-23/h4-8,13-16,23H,9-12H2,1-3H3,(H,28,30,32)
InChIKeyXKFNYQRMAOKWOD-UHFFFAOYSA-N
XLogP5.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide?
The IUPAC name of N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide (CID 166786927) is N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide is Cc1nc(-c2ccc3cnc(NC(=O)c4cccc(OC5CCN(C)CC5)c4)cc3c2)sc1C.
What is the InChIKey of N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide?
The InChIKey is XKFNYQRMAOKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17-18(2)34-27(29-17)20-7-8-21-16-28-25(15-22(21)13-20)30-26(32)19-5-4-6-24(14-19)33-23-9-11-31(3)12-10-23/h4-8,13-16,23H,9-12H2,1-3H3,(H,28,30,32).
What are the key properties of N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide?
N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide has a molecular weight of 472.61 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 166786927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).