3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

C21H23N5OS — CID 5308742

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H23N5OS/c27-19(26-14-7-16-5-1-2-6-18(16)15-26)17-8-12-25(13-9-17)21-23-22-20(28-21)24-10-3-4-11-24/h1-6,10-11,17H,7-9,12-15H2
InChIKeySARNMBSCBINKFU-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.13
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone (PubChem CID 5308742) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
PubChem CID5308742
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H23N5OS/c27-19(26-14-7-16-5-1-2-6-18(16)15-26)17-8-12-25(13-9-17)21-23-22-20(28-21)24-10-3-4-11-24/h1-6,10-11,17H,7-9,12-15H2
InChIKeySARNMBSCBINKFU-UHFFFAOYSA-N
XLogP3.13
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(Phenylmethyl)piperidin-1-Yl]-[1-(5-Pyrrol-1-Yl-1,3,4-Thiadiazol-2-Yl)piperidin-4-Yl]methanone
CID 20926352
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3244220
N-[4-[(4-methyl-1-piperidinyl)methyl]phenyl]-1-[5-(1-pyrrolyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide
CID 5309189
3-[4-[1-(3-Isoquinolinyl)-4-piperazinyl]butyl]-5,5-dimethyl-4-thiazolidinone
CID 10501072
1-({1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3240265
1-Phenyl-4-{1-[5-(1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]piperidine-3-carbonyl}piperazine
CID 5307215
1-[5-(1H-Pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]-N-(1,2,3,4-tetrahydronaphthalen-1-YL)piperidine-4-carboxamide
CID 5307370
N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 5307552
N-(3-phenylpropyl)-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 5307781
N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 5308042
N-(4-Phenylbutan-2-YL)-1-[5-(1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]piperidine-4-carboxamide
CID 5308297
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-1-[5-(1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]piperidine-4-carboxamide
CID 9551382

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone (CID 5308742) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The InChIKey is SARNMBSCBINKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-19(26-14-7-16-5-1-2-6-18(16)15-26)17-8-12-25(13-9-17)21-23-22-20(28-21)24-10-3-4-11-24/h1-6,10-11,17H,7-9,12-15H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 393.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 5308742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).