2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline

C20H25N5S — CID 3193383

IUPAC2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)(C)n1nnnc1C(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C20H25N5S/c1-4-20(2,3)25-19(21-22-23-25)18(17-10-7-13-26-17)24-12-11-15-8-5-6-9-16(15)14-24/h5-10,13,18H,4,11-12,14H2,1-3H3
InChIKeyXCDFDLDBOIGWIS-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.03
Rot. Bonds5

About 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline

2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3193383) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID3193383
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)(C)n1nnnc1C(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C20H25N5S/c1-4-20(2,3)25-19(21-22-23-25)18(17-10-7-13-26-17)24-12-11-15-8-5-6-9-16(15)14-24/h5-10,13,18H,4,11-12,14H2,1-3H3
InChIKeyXCDFDLDBOIGWIS-UHFFFAOYSA-N
XLogP4.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-benzyl-1-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidine
CID 1431025
2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118110390
2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985683
1-[(R)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-methylpiperazine
CID 1489640
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183101
2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118110398
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158592
8-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161273
1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 28626221
4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline
CID 1433666
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 6603093
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline (CID 3193383) is 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline is CCC(C)(C)n1nnnc1C(c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XCDFDLDBOIGWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-4-20(2,3)25-19(21-22-23-25)18(17-10-7-13-26-17)24-12-11-15-8-5-6-9-16(15)14-24/h5-10,13,18H,4,11-12,14H2,1-3H3.
What are the key properties of 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 367.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3193383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).