N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide

C26H28N6OS — CID 162645427

IUPACN-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2NCc2cn(CCN3CCc4ccccc4C3)nn2)s1
InChIInChI=1S/C26H28N6OS/c1-19-10-11-25(34-19)26(33)28-24-9-5-4-8-23(24)27-16-22-18-32(30-29-22)15-14-31-13-12-20-6-2-3-7-21(20)17-31/h2-11,18,27H,12-17H2,1H3,(H,28,33)
InChIKeySDPRCNZNVNJBAU-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.57
Rot. Bonds8

About N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide

N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 162645427) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID162645427
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC NameN-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2NCc2cn(CCN3CCc4ccccc4C3)nn2)s1
InChIInChI=1S/C26H28N6OS/c1-19-10-11-25(34-19)26(33)28-24-9-5-4-8-23(24)27-16-22-18-32(30-29-22)15-14-31-13-12-20-6-2-3-7-21(20)17-31/h2-11,18,27H,12-17H2,1H3,(H,28,33)
InChIKeySDPRCNZNVNJBAU-UHFFFAOYSA-N
XLogP4.57
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide (CID 162645427) is N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2ccccc2NCc2cn(CCN3CCc4ccccc4C3)nn2)s1.
What is the InChIKey of N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is SDPRCNZNVNJBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-19-10-11-25(34-19)26(33)28-24-9-5-4-8-23(24)27-16-22-18-32(30-29-22)15-14-31-13-12-20-6-2-3-7-21(20)17-31/h2-11,18,27H,12-17H2,1H3,(H,28,33).
What are the key properties of N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide?
N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 162645427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).