1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea

C21H25N5OS — CID 138579897

IUPAC1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N(C)C4CCN(C)CC4)cc3c2)s1
InChIInChI=1S/C21H25N5OS/c1-14-22-13-19(28-14)15-4-5-16-12-23-20(11-17(16)10-15)24-21(27)26(3)18-6-8-25(2)9-7-18/h4-5,10-13,18H,6-9H2,1-3H3,(H,23,24,27)
InChIKeyNIQJDIVBNVBKCO-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.22
Rot. Bonds3

About 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea

1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea (PubChem CID 138579897) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
PubChem CID138579897
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N(C)C4CCN(C)CC4)cc3c2)s1
InChIInChI=1S/C21H25N5OS/c1-14-22-13-19(28-14)15-4-5-16-12-23-20(11-17(16)10-15)24-21(27)26(3)18-6-8-25(2)9-7-18/h4-5,10-13,18H,6-9H2,1-3H3,(H,23,24,27)
InChIKeyNIQJDIVBNVBKCO-UHFFFAOYSA-N
XLogP4.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
1-methyl-1-(1-methylpiperidin-4-yl)-3-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,7-naphthyridin-6-yl]urea
CID 138589554
N-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide
CID 166955080
N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166702482
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
N-[6-(5-formyl-3-pyridinyl)isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 138586260
N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
CID 166786927
2-[methyl-(1-methylpiperidin-4-yl)amino]-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138587812
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
3-(5-fluoro-2-pyridinyl)-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154764943
2-methyl-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]-1,3-thiazole-5-carboxamide
CID 138589819

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea?
The IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea (CID 138579897) is 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea is Cc1ncc(-c2ccc3cnc(NC(=O)N(C)C4CCN(C)CC4)cc3c2)s1.
What is the InChIKey of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea?
The InChIKey is NIQJDIVBNVBKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-14-22-13-19(28-14)15-4-5-16-12-23-20(11-17(16)10-15)24-21(27)26(3)18-6-8-25(2)9-7-18/h4-5,10-13,18H,6-9H2,1-3H3,(H,23,24,27).
What are the key properties of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea?
1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea has a molecular weight of 395.53 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea is sourced from PubChem (CID 138579897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).