2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole

C22H26N4S — CID 45210797

IUPAC2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
SMILESc1ccc2c(c1)CCN(C1CCCN(Cc3cccn3-c3nccs3)C1)C2
InChIInChI=1S/C22H26N4S/c1-2-6-19-15-25(13-9-18(19)5-1)20-7-3-11-24(16-20)17-21-8-4-12-26(21)22-23-10-14-27-22/h1-2,4-6,8,10,12,14,20H,3,7,9,11,13,15-17H2
InChIKeyDLNLHSRAQVEPQT-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole

2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole (PubChem CID 45210797) has the molecular formula C22H26N4S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
PubChem CID45210797
Molecular FormulaC22H26N4S
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Name2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
SMILESc1ccc2c(c1)CCN(C1CCCN(Cc3cccn3-c3nccs3)C1)C2
InChIInChI=1S/C22H26N4S/c1-2-6-19-15-25(13-9-18(19)5-1)20-7-3-11-24(16-20)17-21-8-4-12-26(21)22-23-10-14-27-22/h1-2,4-6,8,10,12,14,20H,3,7,9,11,13,15-17H2
InChIKeyDLNLHSRAQVEPQT-UHFFFAOYSA-N
XLogP3.96
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 45250511
naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25477877
2-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrol-1-yl]-1,3-thiazole
CID 4516778
(3-methylthiophen-2-yl)-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25378657
(3R)-N-(3-fluorophenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 42311344
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 45233883
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45201583
1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 29154396
N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide
CID 45227061
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 50965676
1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 29025981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The IUPAC name of 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole (CID 45210797) is 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole is c1ccc2c(c1)CCN(C1CCCN(Cc3cccn3-c3nccs3)C1)C2.
What is the InChIKey of 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The InChIKey is DLNLHSRAQVEPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-2-6-19-15-25(13-9-18(19)5-1)20-7-3-11-24(16-20)17-21-8-4-12-26(21)22-23-10-14-27-22/h1-2,4-6,8,10,12,14,20H,3,7,9,11,13,15-17H2.
What are the key properties of 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole has a molecular weight of 378.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole is sourced from PubChem (CID 45210797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).