N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane

C23H32N6OS — CID 167671950

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
SMILESC.Cc1nsc(C(=O)NCc2ccc3c(N)nccc3c2)c1NCC1CCN(C)CC1
InChIInChI=1S/C22H28N6OS.CH4/c1-14-19(25-12-15-6-9-28(2)10-7-15)20(30-27-14)22(29)26-13-16-3-4-18-17(11-16)5-8-24-21(18)23;/h3-5,8,11,15,25H,6-7,9-10,12-13H2,1-2H3,(H2,23,24)(H,26,29);1H4
InChIKeyUGAQXXFWKOGUPT-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.90
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane (PubChem CID 167671950) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
PubChem CID167671950
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
SMILESC.Cc1nsc(C(=O)NCc2ccc3c(N)nccc3c2)c1NCC1CCN(C)CC1
InChIInChI=1S/C22H28N6OS.CH4/c1-14-19(25-12-15-6-9-28(2)10-7-15)20(30-27-14)22(29)26-13-16-3-4-18-17(11-16)5-8-24-21(18)23;/h3-5,8,11,15,25H,6-7,9-10,12-13H2,1-2H3,(H2,23,24)(H,26,29);1H4
InChIKeyUGAQXXFWKOGUPT-UHFFFAOYSA-N
XLogP3.90
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
CID 167594433
3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
CID 167567736
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
CID 167625928
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-(2-piperidin-4-ylethyl)-1,3-thiazole-2-carboxamide
CID 167580855
2-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]-1H-pyrrolo[3,4-c]pyridin-3-one;methane
CID 167602206
1-[6-[(1-aminoisoquinolin-6-yl)methylamino]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 167548640
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine
CID 166028313

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane (CID 167671950) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane is C.Cc1nsc(C(=O)NCc2ccc3c(N)nccc3c2)c1NCC1CCN(C)CC1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane?
The InChIKey is UGAQXXFWKOGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS.CH4/c1-14-19(25-12-15-6-9-28(2)10-7-15)20(30-27-14)22(29)26-13-16-3-4-18-17(11-16)5-8-24-21(18)23;/h3-5,8,11,15,25H,6-7,9-10,12-13H2,1-2H3,(H2,23,24)(H,26,29);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane has a molecular weight of 440.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane is sourced from PubChem (CID 167671950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).