(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone

C21H22N4O3S2 — CID 95812755

IUPAC(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1nnsc1C(=O)N1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1
InChIInChI=1S/C21H22N4O3S2/c1-13-18(30-23-22-13)20(26)25-7-6-14(12-25)17-15-4-2-3-5-16(15)29-19(17)21(27)24-8-10-28-11-9-24/h2-5,14H,6-12H2,1H3/t14-/m0/s1
InChIKeyHRDCGXGMGBZQHK-AWEZNQCLSA-N
MW442.57 g/mol
LogP3.16
Rot. Bonds3

About (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone

(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 95812755) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
PubChem CID95812755
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1nnsc1C(=O)N1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1
InChIInChI=1S/C21H22N4O3S2/c1-13-18(30-23-22-13)20(26)25-7-6-14(12-25)17-15-4-2-3-5-16(15)29-19(17)21(27)24-8-10-28-11-9-24/h2-5,14H,6-12H2,1H3/t14-/m0/s1
InChIKeyHRDCGXGMGBZQHK-AWEZNQCLSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylthiadiazol-5-yl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251160
[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-phenylmethanone
CID 110251063
(1-methylpyrazol-4-yl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251017
1-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95812486
(6-amino-3-pyridinyl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251052
3-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 95816432
[3-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 95812707
morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone
CID 110251132
3-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]propanamide
CID 95812694
morpholin-4-yl-[3-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1-benzothiophen-2-yl]methanone
CID 110253769
morpholin-4-yl-[3-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]-1-benzothiophen-2-yl]methanone
CID 95816295
(4-methylthiadiazol-5-yl)-[(3R)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 129417924

Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone (CID 95812755) is (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone is Cc1nnsc1C(=O)N1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1.
What is the InChIKey of (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is HRDCGXGMGBZQHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-13-18(30-23-22-13)20(26)25-7-6-14(12-25)17-15-4-2-3-5-16(15)29-19(17)21(27)24-8-10-28-11-9-24/h2-5,14H,6-12H2,1H3/t14-/m0/s1.
What are the key properties of (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone?
(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 442.57 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95812755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).