1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine

C18H24ClN3S — CID 170049773

IUPAC1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
SMILESCCCSNC1CN(c2ccc(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C18H24ClN3S/c1-4-7-23-21-13-10-22(11-13)17-6-5-14(12(2)3)15-8-18(19)20-9-16(15)17/h5-6,8-9,12-13,21H,4,7,10-11H2,1-3H3
InChIKeyUZTHBYSCEAULGH-UHFFFAOYSA-N
MW349.93 g/mol
LogP4.85
Rot. Bonds6

About 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine

1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine (PubChem CID 170049773) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine.

Molecular Properties

Compound Name1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
PubChem CID170049773
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
SMILESCCCSNC1CN(c2ccc(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C18H24ClN3S/c1-4-7-23-21-13-10-22(11-13)17-6-5-14(12(2)3)15-8-18(19)20-9-16(15)17/h5-6,8-9,12-13,21H,4,7,10-11H2,1-3H3
InChIKeyUZTHBYSCEAULGH-UHFFFAOYSA-N
XLogP4.85
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538673
3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170160424
3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
CID 177079471
1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-N-methylazetidin-3-amine
CID 175554443
3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170710889
6-chloro-1-(3,4-difluoropyrrolidin-1-yl)-4-propan-2-yl-2,7-naphthyridine
CID 167277006
6-chloro-1-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-propan-2-yl-2,7-naphthyridine
CID 166546989
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
CID 175864787
3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156802213
3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline
CID 166550102
5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
CID 167269235

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine?
The IUPAC name of 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine (CID 170049773) is 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine.
What is the SMILES notation for 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine?
The canonical SMILES for 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine is CCCSNC1CN(c2ccc(C(C)C)c3cc(Cl)ncc23)C1.
What is the InChIKey of 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine?
The InChIKey is UZTHBYSCEAULGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-4-7-23-21-13-10-22(11-13)17-6-5-14(12(2)3)15-8-18(19)20-9-16(15)17/h5-6,8-9,12-13,21H,4,7,10-11H2,1-3H3.
What are the key properties of 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine?
1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine has a molecular weight of 349.93 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine is sourced from PubChem (CID 170049773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).