1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C20H23N5O2S — CID 22513528

IUPAC1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCCN1c1nnc(N2CCCC2=O)s1)N1CCc2ccccc2C1
InChIInChI=1S/C20H23N5O2S/c26-17-8-4-11-25(17)20-22-21-19(28-20)24-10-3-7-16(24)18(27)23-12-9-14-5-1-2-6-15(14)13-23/h1-2,5-6,16H,3-4,7-13H2
InChIKeyQKMLAMWDWXMGSG-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.22
Rot. Bonds3

About 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 22513528) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID22513528
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCCN1c1nnc(N2CCCC2=O)s1)N1CCc2ccccc2C1
InChIInChI=1S/C20H23N5O2S/c26-17-8-4-11-25(17)20-22-21-19(28-20)24-10-3-7-16(24)18(27)23-12-9-14-5-1-2-6-15(14)13-23/h1-2,5-6,16H,3-4,7-13H2
InChIKeyQKMLAMWDWXMGSG-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 92701446
N-(4-ethylphenyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 22513546
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 7397548
N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46271420
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
1-[5-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513361
N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46271444
(2R)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 92736855
N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46271434
1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 20958127
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 22513577
(2S)-N-(3-methylbutyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92750444

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 22513528) is 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is O=C(C1CCCN1c1nnc(N2CCCC2=O)s1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is QKMLAMWDWXMGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c26-17-8-4-11-25(17)20-22-21-19(28-20)24-10-3-7-16(24)18(27)23-12-9-14-5-1-2-6-15(14)13-23/h1-2,5-6,16H,3-4,7-13H2.
What are the key properties of 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 397.50 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 22513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).