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

C21H23F3N6OS — CID 138559166

IUPACN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NCCC(F)(F)F)CC4)cc3c2)s1
InChIInChI=1S/C21H23F3N6OS/c1-13-28-29-19(32-13)14-2-3-15-12-26-18(11-16(15)10-14)27-20(31)30-8-4-17(5-9-30)25-7-6-21(22,23)24/h2-3,10-12,17,25H,4-9H2,1H3,(H,26,27,31)
InChIKeyTXJKCXXAYSTSQT-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.60
Rot. Bonds5

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

N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide (PubChem CID 138559166) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide
PubChem CID138559166
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC NameN-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NCCC(F)(F)F)CC4)cc3c2)s1
InChIInChI=1S/C21H23F3N6OS/c1-13-28-29-19(32-13)14-2-3-15-12-26-18(11-16(15)10-14)27-20(31)30-8-4-17(5-9-30)25-7-6-21(22,23)24/h2-3,10-12,17,25H,4-9H2,1H3,(H,26,27,31)
InChIKeyTXJKCXXAYSTSQT-UHFFFAOYSA-N
XLogP4.60
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide?
The IUPAC name of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide (CID 138559166) is N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NCCC(F)(F)F)CC4)cc3c2)s1.
What is the InChIKey of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide?
The InChIKey is TXJKCXXAYSTSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c1-13-28-29-19(32-13)14-2-3-15-12-26-18(11-16(15)10-14)27-20(31)30-8-4-17(5-9-30)25-7-6-21(22,23)24/h2-3,10-12,17,25H,4-9H2,1H3,(H,26,27,31).
What are the key properties of N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide?
N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide is sourced from PubChem (CID 138559166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).