3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone

C23H22N4OS — CID 53172951

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCn1cc(-c2nc(C)c(C(=O)N3CCc4ccccc4C3)s2)c2cccnc21
InChIInChI=1S/C23H22N4OS/c1-3-26-14-19(18-9-6-11-24-21(18)26)22-25-15(2)20(29-22)23(28)27-12-10-16-7-4-5-8-17(16)13-27/h4-9,11,14H,3,10,12-13H2,1-2H3
InChIKeyNNIWJLVMLQJAEG-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.69
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 53172951) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID53172951
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCn1cc(-c2nc(C)c(C(=O)N3CCc4ccccc4C3)s2)c2cccnc21
InChIInChI=1S/C23H22N4OS/c1-3-26-14-19(18-9-6-11-24-21(18)26)22-25-15(2)20(29-22)23(28)27-12-10-16-7-4-5-8-17(16)13-27/h4-9,11,14H,3,10,12-13H2,1-2H3
InChIKeyNNIWJLVMLQJAEG-UHFFFAOYSA-N
XLogP4.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 30134172
(4-methylpiperidin-1-yl)-[4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-5-yl]methanone
CID 53173008
2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-N-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53172975
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 43811695
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897012
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 116668339
4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-propyl-1,3-thiazole-5-carboxamide
CID 53172982
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 86938825
4-methyl-N-(3-methylbutyl)-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide
CID 53172983
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 53173158
3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-2-yl)methanone
CID 3245021

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 53172951) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone is CCn1cc(-c2nc(C)c(C(=O)N3CCc4ccccc4C3)s2)c2cccnc21.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is NNIWJLVMLQJAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-26-14-19(18-9-6-11-24-21(18)26)22-25-15(2)20(29-22)23(28)27-12-10-16-7-4-5-8-17(16)13-27/h4-9,11,14H,3,10,12-13H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 402.52 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 53172951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).