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

C21H24FN5OS — CID 138559228

IUPAC4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NCCF)CC4)cc3c2)s1
InChIInChI=1S/C21H24FN5OS/c1-13-26-27-21(29-13)15-2-3-16-12-24-19(11-17(16)10-15)25-20(28)14-4-6-18(7-5-14)23-9-8-22/h2-3,10-12,14,18,23H,4-9H2,1H3,(H,24,25,28)
InChIKeyVMYUZDTZWCKWEV-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.12
Rot. Bonds6

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

4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 138559228) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
PubChem CID138559228
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NCCF)CC4)cc3c2)s1
InChIInChI=1S/C21H24FN5OS/c1-13-26-27-21(29-13)15-2-3-16-12-24-19(11-17(16)10-15)25-20(28)14-4-6-18(7-5-14)23-9-8-22/h2-3,10-12,14,18,23H,4-9H2,1H3,(H,24,25,28)
InChIKeyVMYUZDTZWCKWEV-UHFFFAOYSA-N
XLogP4.12
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (CID 138559228) is 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NCCF)CC4)cc3c2)s1.
What is the InChIKey of 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is VMYUZDTZWCKWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-13-26-27-21(29-13)15-2-3-16-12-24-19(11-17(16)10-15)25-20(28)14-4-6-18(7-5-14)23-9-8-22/h2-3,10-12,14,18,23H,4-9H2,1H3,(H,24,25,28).
What are the key properties of 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).