N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine

C17H13N3S — CID 103823632

IUPACN-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
SMILESc1ccc2c(CNc3ccc4ncsc4c3)cncc2c1
InChIInChI=1S/C17H13N3S/c1-2-4-15-12(3-1)8-18-9-13(15)10-19-14-5-6-16-17(7-14)21-11-20-16/h1-9,11,19H,10H2
InChIKeyCJIYTXBTCSJACO-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.46
Rot. Bonds3

About N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine

N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine (PubChem CID 103823632) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
PubChem CID103823632
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC NameN-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
SMILESc1ccc2c(CNc3ccc4ncsc4c3)cncc2c1
InChIInChI=1S/C17H13N3S/c1-2-4-15-12(3-1)8-18-9-13(15)10-19-14-5-6-16-17(7-14)21-11-20-16/h1-9,11,19H,10H2
InChIKeyCJIYTXBTCSJACO-UHFFFAOYSA-N
XLogP4.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(quinolin-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 103818915
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 115884762
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804033
N-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804043
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803729
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115748316
N-(isoquinolin-4-ylmethyl)quinolin-4-amine
CID 174877636

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine (CID 103823632) is N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine is c1ccc2c(CNc3ccc4ncsc4c3)cncc2c1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine?
The InChIKey is CJIYTXBTCSJACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c1-2-4-15-12(3-1)8-18-9-13(15)10-19-14-5-6-16-17(7-14)21-11-20-16/h1-9,11,19H,10H2.
What are the key properties of N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine?
N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine has a molecular weight of 291.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103823632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).