1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine

C15H14ClN3S — CID 133274853

IUPAC1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine
SMILESCc1nc(CN(C)c2cc3ccccc3c(Cl)n2)cs1
InChIInChI=1S/C15H14ClN3S/c1-10-17-12(9-20-10)8-19(2)14-7-11-5-3-4-6-13(11)15(16)18-14/h3-7,9H,8H2,1-2H3
InChIKeyDWSPDTAZJHYFAD-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.29
Rot. Bonds3

About 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine

1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine (PubChem CID 133274853) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine.

Molecular Properties

Compound Name1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine
PubChem CID133274853
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine
SMILESCc1nc(CN(C)c2cc3ccccc3c(Cl)n2)cs1
InChIInChI=1S/C15H14ClN3S/c1-10-17-12(9-20-10)8-19(2)14-7-11-5-3-4-6-13(11)15(16)18-14/h3-7,9H,8H2,1-2H3
InChIKeyDWSPDTAZJHYFAD-UHFFFAOYSA-N
XLogP4.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinolin-2-amine
CID 133274872
6-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 80953390
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-4-amine
CID 103721834
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
3-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinolin-2-amine
CID 107082348
6-N-ethyl-4-N,2-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-4,6-diamine
CID 80811827
4-N-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771529
2-ethyl-6-hydrazinyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 80937691
6-ethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 133464216
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
CID 81144066
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 64540970
5-bromo-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine
CID 103580161

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine?
The IUPAC name of 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine (CID 133274853) is 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine.
What is the SMILES notation for 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine?
The canonical SMILES for 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine is Cc1nc(CN(C)c2cc3ccccc3c(Cl)n2)cs1.
What is the InChIKey of 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine?
The InChIKey is DWSPDTAZJHYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-10-17-12(9-20-10)8-19(2)14-7-11-5-3-4-6-13(11)15(16)18-14/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine?
1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine has a molecular weight of 303.82 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-3-amine is sourced from PubChem (CID 133274853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).