(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

C22H21N3O2S — CID 2463973

IUPAC(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC[C@H]1CSC(Nc2ccc(-c3cc(C)c4cc5c(cc4n3)OCO5)cc2)=N1
InChIInChI=1S/C22H21N3O2S/c1-3-15-11-28-22(23-15)24-16-6-4-14(5-7-16)18-8-13(2)17-9-20-21(27-12-26-20)10-19(17)25-18/h4-10,15H,3,11-12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyKPXDYLDFOQAGKP-HNNXBMFYSA-N
MW391.50 g/mol
LogP5.23
Rot. Bonds3

About (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 2463973) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID2463973
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC[C@H]1CSC(Nc2ccc(-c3cc(C)c4cc5c(cc4n3)OCO5)cc2)=N1
InChIInChI=1S/C22H21N3O2S/c1-3-15-11-28-22(23-15)24-16-6-4-14(5-7-16)18-8-13(2)17-9-20-21(27-12-26-20)10-19(17)25-18/h4-10,15H,3,11-12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyKPXDYLDFOQAGKP-HNNXBMFYSA-N
XLogP5.23
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinoline;hydrochloride
CID 42997566
4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile
CID 30333496
4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride
CID 42997555
2-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenoxy]acetic acid;hydrochloride
CID 47006423
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439849
N,8-dimethyl-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 84622210
4-ethyl-N-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 43439713
4-ethyl-N-(3-ethyl-4-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 114250424
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-7-yl]-2-methoxyacetamide
CID 169422185
N-(2,6-dichlorophenyl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 65499811
4-ethyl-N-(2-methyl-3-pyridinyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 79044170
4-ethyl-N-(3-ethylpentan-3-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 65038636

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 2463973) is (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine is CC[C@H]1CSC(Nc2ccc(-c3cc(C)c4cc5c(cc4n3)OCO5)cc2)=N1.
What is the InChIKey of (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is KPXDYLDFOQAGKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-15-11-28-22(23-15)24-16-6-4-14(5-7-16)18-8-13(2)17-9-20-21(27-12-26-20)10-19(17)25-18/h4-10,15H,3,11-12H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 391.50 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 2463973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).