N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline

C22H24ClN3OS — CID 168582301

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline
SMILESCOc1cccc2c1NC(CCc1cccc(NCc3cnc(Cl)s3)c1)CC2
InChIInChI=1S/C22H24ClN3OS/c1-27-20-7-3-5-16-9-11-17(26-21(16)20)10-8-15-4-2-6-18(12-15)24-13-19-14-25-22(23)28-19/h2-7,12,14,17,24,26H,8-11,13H2,1H3
InChIKeyYKTOLGUXZYEEOS-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.78
Rot. Bonds7

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline (PubChem CID 168582301) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline
PubChem CID168582301
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline
SMILESCOc1cccc2c1NC(CCc1cccc(NCc3cnc(Cl)s3)c1)CC2
InChIInChI=1S/C22H24ClN3OS/c1-27-20-7-3-5-16-9-11-17(26-21(16)20)10-8-15-4-2-6-18(12-15)24-13-19-14-25-22(23)28-19/h2-7,12,14,17,24,26H,8-11,13H2,1H3
InChIKeyYKTOLGUXZYEEOS-UHFFFAOYSA-N
XLogP5.78
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline (CID 168582301) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline is COc1cccc2c1NC(CCc1cccc(NCc3cnc(Cl)s3)c1)CC2.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline?
The InChIKey is YKTOLGUXZYEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-27-20-7-3-5-16-9-11-17(26-21(16)20)10-8-15-4-2-6-18(12-15)24-13-19-14-25-22(23)28-19/h2-7,12,14,17,24,26H,8-11,13H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline has a molecular weight of 413.97 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(8-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethyl]aniline is sourced from PubChem (CID 168582301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).