N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C16H18N4S — CID 103934047

IUPACN-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cncc3ccccc23)s1
InChIInChI=1S/C16H18N4S/c1-11(2)7-15-19-20-16(21-15)18-10-13-9-17-8-12-5-3-4-6-14(12)13/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,20)
InChIKeyXUALNLQVDYRPJO-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.90
Rot. Bonds5

About N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 103934047) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID103934047
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC NameN-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cncc3ccccc23)s1
InChIInChI=1S/C16H18N4S/c1-11(2)7-15-19-20-16(21-15)18-10-13-9-17-8-12-5-3-4-6-14(12)13/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,20)
InChIKeyXUALNLQVDYRPJO-UHFFFAOYSA-N
XLogP3.90
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260333
(1R)-N-(isoquinolin-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 104503955
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934052
N-(isoquinolin-4-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115908048
(1R)-N-(isoquinolin-4-ylmethyl)-1-pyridin-4-ylethanamine
CID 104503981
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054
N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 167900362
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 103934047) is N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NCc2cncc3ccccc23)s1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XUALNLQVDYRPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11(2)7-15-19-20-16(21-15)18-10-13-9-17-8-12-5-3-4-6-14(12)13/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,20).
What are the key properties of N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 298.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103934047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).