4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide

C25H27N5OS — CID 145392537

IUPAC4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCN1CCN(C2(C)C=CC(C(=O)Nc3cc4cc(-c5cncs5)ccc4cn3)=CC2)CC1
InChIInChI=1S/C25H27N5OS/c1-25(30-11-9-29(2)10-12-30)7-5-18(6-8-25)24(31)28-23-14-21-13-19(22-16-26-17-32-22)3-4-20(21)15-27-23/h3-7,13-17H,8-12H2,1-2H3,(H,27,28,31)
InChIKeyVLICZEGKDKYXIC-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.19
Rot. Bonds4

About 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide

4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 145392537) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID145392537
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCN1CCN(C2(C)C=CC(C(=O)Nc3cc4cc(-c5cncs5)ccc4cn3)=CC2)CC1
InChIInChI=1S/C25H27N5OS/c1-25(30-11-9-29(2)10-12-30)7-5-18(6-8-25)24(31)28-23-14-21-13-19(22-16-26-17-32-22)3-4-20(21)15-27-23/h3-7,13-17H,8-12H2,1-2H3,(H,27,28,31)
InChIKeyVLICZEGKDKYXIC-UHFFFAOYSA-N
XLogP4.19
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166702482
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]-2,3-dihydropyridine-4-carboxamide
CID 166783949
N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166955081
N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954454
N-[3-(4-fluoropiperidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954731
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-[6-(1,3-thiazol-5-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138589499
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
N-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166702228
N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954576
2-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1,3-thiazole-4-carboxamide
CID 138585624
1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
CID 138579897
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide (CID 145392537) is 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide is CN1CCN(C2(C)C=CC(C(=O)Nc3cc4cc(-c5cncs5)ccc4cn3)=CC2)CC1.
What is the InChIKey of 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VLICZEGKDKYXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-25(30-11-9-29(2)10-12-30)7-5-18(6-8-25)24(31)28-23-14-21-13-19(22-16-26-17-32-22)3-4-20(21)15-27-23/h3-7,13-17H,8-12H2,1-2H3,(H,27,28,31).
What are the key properties of 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide?
4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 145392537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).