4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

C23H29N7OS — CID 138559102

IUPAC4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)cc3c2)s1
InChIInChI=1S/C23H29N7OS/c1-16-26-27-22(32-16)17-3-4-18-15-24-21(14-19(18)13-17)25-23(31)30-7-5-20(6-8-30)29-11-9-28(2)10-12-29/h3-4,13-15,20H,5-12H2,1-2H3,(H,24,25,31)
InChIKeyXZIGVIVDKHJOKH-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.31
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138559102) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138559102
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)cc3c2)s1
InChIInChI=1S/C23H29N7OS/c1-16-26-27-22(32-16)17-3-4-18-15-24-21(14-19(18)13-17)25-23(31)30-7-5-20(6-8-30)29-11-9-28(2)10-12-29/h3-4,13-15,20H,5-12H2,1-2H3,(H,24,25,31)
InChIKeyXZIGVIVDKHJOKH-UHFFFAOYSA-N
XLogP3.31
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-({4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenylpyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
CID 11489861
2-Isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 58430684
1-Ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride
CID 67452661
1-Ethyl-3-(8-(pyridin-3-yl)-5-(pyridin-4-yl)isoquinolin-3-yl)urea
CID 137634413
1-(2-fluoroethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132055648
N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 132055724
4-fluoro-1-methyl-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132055814
1-(2,2-difluoroethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132055855
2-(4-fluoropiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 132055915
2-[4-(2-fluoroethyl)piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 132056088
1-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132056179
1-(2,2-difluoropropyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056252

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138559102) is 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)cc3c2)s1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is XZIGVIVDKHJOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-16-26-27-22(32-16)17-3-4-18-15-24-21(14-19(18)13-17)25-23(31)30-7-5-20(6-8-30)29-11-9-28(2)10-12-29/h3-4,13-15,20H,5-12H2,1-2H3,(H,24,25,31).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138559102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).