2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

C20H25N5S — CID 118110390

IUPAC2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1sccc1C(c1nnnn1C(C)(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C20H25N5S/c1-14-17(10-12-26-14)18(19-21-22-23-25(19)20(2,3)4)24-11-9-15-7-5-6-8-16(15)13-24/h5-8,10,12,18H,9,11,13H2,1-4H3
InChIKeyRKPMICGWQHQXEJ-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.95
Rot. Bonds3

About 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118110390) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118110390
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1sccc1C(c1nnnn1C(C)(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C20H25N5S/c1-14-17(10-12-26-14)18(19-21-22-23-25(19)20(2,3)4)24-11-9-15-7-5-6-8-16(15)13-24/h5-8,10,12,18H,9,11,13H2,1-4H3
InChIKeyRKPMICGWQHQXEJ-UHFFFAOYSA-N
XLogP3.95
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118110398
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150253
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3193383
4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline
CID 1433666
7-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1373784
1-[(R)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-methylpiperazine
CID 1489640
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
CID 1444157
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
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
1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 28626221
4-benzyl-1-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidine
CID 1431022
1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 6603424

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 118110390) is 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1sccc1C(c1nnnn1C(C)(C)C)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RKPMICGWQHQXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-14-17(10-12-26-14)18(19-21-22-23-25(19)20(2,3)4)24-11-9-15-7-5-6-8-16(15)13-24/h5-8,10,12,18H,9,11,13H2,1-4H3.
What are the key properties of 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 367.52 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118110390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).