2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C19H22N6OS — CID 72868747

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nnnc2CN2CCc3ccccc3C2)s1
InChIInChI=1S/C19H22N6OS/c1-14-6-7-17(27-14)10-20-19(26)13-25-18(21-22-23-25)12-24-9-8-15-4-2-3-5-16(15)11-24/h2-7H,8-13H2,1H3,(H,20,26)
InChIKeyATBRPWYCTAZGBS-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.92
Rot. Bonds6

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 72868747) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID72868747
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nnnc2CN2CCc3ccccc3C2)s1
InChIInChI=1S/C19H22N6OS/c1-14-6-7-17(27-14)10-20-19(26)13-25-18(21-22-23-25)12-24-9-8-15-4-2-3-5-16(15)11-24/h2-7H,8-13H2,1H3,(H,20,26)
InChIKeyATBRPWYCTAZGBS-UHFFFAOYSA-N
XLogP1.92
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 72873378
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 97278232
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
CID 72846065
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-methylacetamide
CID 29087580
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide
CID 72879777
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 29103258
(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897311
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 26412938
4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 72896910

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 72868747) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2nnnc2CN2CCc3ccccc3C2)s1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is ATBRPWYCTAZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-14-6-7-17(27-14)10-20-19(26)13-25-18(21-22-23-25)12-24-9-8-15-4-2-3-5-16(15)11-24/h2-7H,8-13H2,1H3,(H,20,26).
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 72868747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).